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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:20:50 UTC

Update Date

2021-09-26 23:05:03 UTC

HMDB ID

HMDB0252457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Forskolin

Description

Forskolin Racemate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Forskolin Racemate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Forskolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Forskolin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161516512D          

 29 31  0  0  0  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0252457
     RDKit          3D
Forskolin
 63 65  0  0  0  0  0  0  0  0999 V2000
    4.1172   -1.5466    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.5297    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.4898   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.1455   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.8468   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.9298   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.8213    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.8432   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.9576   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.5041   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    1.5412   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.5198   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.1168    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    2.3926    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.5369    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    4.8236    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.4824    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.2675    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.0541    2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.0241    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.3264    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2740    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.0117    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.7266   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.0744   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.8390   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.8431   -2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.0100   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.4537   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -1.4550    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -2.5068    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.3918    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.9333   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.2225   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    0.8643   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -2.6365   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.8930   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.2112   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.3429   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.8152   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.4779   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.2655    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    5.3538    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    5.4544    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    4.6480    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.6272    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.3694    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9381   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.9438    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.2912    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.3065    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.0627    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.1069    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    1.8673    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0010   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.6422   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -2.1302   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.4883   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.1099   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.8603   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -2.6668    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.7184   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -3.1048   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 20  1  0
 28  8  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END


  Mrv1533004161516512D          

 29 31  0  0  0  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252457

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3

> <INCHI_KEY>
OHCQJHSOBUTRHG-UHFFFAOYSA-N

> <FORMULA>
C22H34O7

> <MOLECULAR_WEIGHT>
410.507

> <EXACT_MASS>
410.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14507986408106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3561156043333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.749940124480524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565541294205874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791749004319144

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
104.46809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forskolin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252457
     RDKit          3D
Forskolin
 63 65  0  0  0  0  0  0  0  0999 V2000
    4.1172   -1.5466    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.5297    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.4898   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.1455   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.8468   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.9298   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.8213    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.8432   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.9576   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.5041   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    1.5412   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.5198   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.1168    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    2.3926    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.5369    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    4.8236    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.4824    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.2675    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.0541    2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.0241    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.3264    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2740    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.0117    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.7266   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.0744   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.8390   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.8431   -2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.0100   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.4537   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -1.4550    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -2.5068    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.3918    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.9333   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.2225   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    0.8643   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -2.6365   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.8930   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.2112   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.3429   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.8152   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.4779   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.2655    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    5.3538    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    5.4544    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    4.6480    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.6272    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.3694    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9381   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.9438    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.2912    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.3065    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.0627    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.1069    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    1.8673    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0010   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.6422   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -2.1302   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.4883   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.1099   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.8603   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -2.6668    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.7184   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -3.1048   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 20  1  0
 28  8  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.456   3.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.171   2.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.713  -0.762   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.564   2.104   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.833   0.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   28                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    5   18   27                                             
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0252457
HETATM    1  C1  UNL     1       4.117  -1.547   1.925  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.088  -0.530   1.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.393  -0.490  -0.222  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.553  -0.145  -1.187  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.931  -1.847  -0.671  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.502  -1.930  -0.230  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.238  -2.821   0.490  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.650  -0.843  -0.794  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.899  -0.958  -2.193  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.228   0.504  -0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.091   1.541  -1.530  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.564   0.520  -0.230  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.607   1.117   0.812  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.041   2.393   0.560  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.375   3.537   1.239  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.284   4.824   0.889  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.232   3.482   2.148  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.510   0.267   1.399  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.080   1.054   2.411  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.444  -0.024   0.289  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.845  -0.326   0.669  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.968  -1.274   1.849  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.418   1.012   1.192  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.685  -0.727  -0.488  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.045  -1.074  -1.770  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.597  -0.839  -1.946  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.086  -1.843  -2.802  1.00  0.00           O  
HETATM   28  C21 UNL     1      -0.800  -1.010  -0.640  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.103  -2.454  -0.262  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.652  -1.455   2.864  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.650  -2.507   1.754  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.591   0.392   1.383  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.332  -0.933  -1.123  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.131  -0.223  -2.226  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.928   0.864  -0.999  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.566  -2.636  -0.269  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.009  -1.893  -1.779  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.568  -0.211  -2.704  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.816   1.343  -2.374  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.102   1.815  -1.822  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.538   2.478  -1.067  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.335   1.265   1.639  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.359   5.354   0.150  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.466   5.454   1.762  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.255   4.648   0.391  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.118  -0.627   1.919  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.386   1.369   3.022  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.529   0.938  -0.306  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.790  -0.944   2.520  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.054  -1.291   2.473  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.283  -2.306   1.531  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.412   1.063   2.278  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.489   1.107   0.871  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.897   1.867   0.705  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.541   0.001  -0.659  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.265  -1.642  -0.144  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.307  -2.130  -2.101  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.568  -0.488  -2.595  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.420   0.110  -2.440  1.00  0.00           H  
HETATM   60  H31 UNL     1      -1.736  -1.860  -3.569  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.026  -2.667   0.796  1.00  0.00           H  
HETATM   62  H33 UNL     1      -2.160  -2.718  -0.535  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.518  -3.105  -0.946  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    5   12
CONECT    4   33   34   35
CONECT    5    6   36   37
CONECT    6    7    7    8
CONECT    8    9   10   28
CONECT    9   38
CONECT   10   11   12   13
CONECT   11   39   40   41
CONECT   13   14   18   42
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   43   44   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   28   48
CONECT   21   22   23   24
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29
CONECT   29   61   62   63
END

HMDB0252457
     RDKit          3D
Forskolin
 63 65  0  0  0  0  0  0  0  0999 V2000
    4.1172   -1.5466    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.5297    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.4898   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.1455   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.8468   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.9298   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.8213    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -0.8432   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.9576   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.5041   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    1.5412   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    0.5198   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.1168    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    2.3926    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    3.5369    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    4.8236    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.4824    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.2675    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.0541    2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.0241    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.3264    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2740    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.0117    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -0.7266   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.0744   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.8390   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.8431   -2.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.0100   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.4537   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -1.4550    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -2.5068    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.3918    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.9333   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.2225   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    0.8643   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -2.6365   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -1.8930   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.2112   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.3429   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.8152   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.4779   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.2655    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    5.3538    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    5.4544    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    4.6480    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.6272    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.3694    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.9381   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.9438    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.2912    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -2.3065    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.0627    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    1.1069    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    1.8673    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.0010   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.6422   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -2.1302   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.4883   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.1099   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.8603   -3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -2.6668    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.7184   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -3.1048   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 12  3  1  0
 28 20  1  0
 28  8  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Forskolin racemic acid	Generator
3-Ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₇

Average Molecular Weight

410.507

Monoisotopic Molecular Weight

410.230453435

IUPAC Name

3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

Traditional Name

forskolin

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C

InChI Identifier

InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3

InChI Key

OHCQJHSOBUTRHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Polycyclic triterpenoid
Triterpenoid
Naphthopyran
Naphthalene
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0252457)
extracellular (HMDB: HMDB0252457)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	1.36	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.47 m³·mol⁻¹	ChemAxon
Polarizability	43.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.591	30932474
DeepCCS	[M+Na]+	201.783	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Forskolin	CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C	2995.8	Standard polar	33892256
Forskolin	CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C	2496.4	Standard non polar	33892256
Forskolin	CC(=O)OC1C(O)C2C(C)(C)CCC(O)C2(C)C2(O)C(=O)CC(C)(OC12C)C=C	2708.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Forskolin,2TMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	2766.2	Semi standard non polar	33892256
Forskolin,2TMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	2712.4	Standard non polar	33892256
Forskolin,2TMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	3276.9	Standard polar	33892256
Forskolin,3TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O)C12C	2751.1	Semi standard non polar	33892256
Forskolin,3TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O)C12C	2725.2	Standard non polar	33892256
Forskolin,3TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O)C12C	3169.0	Standard polar	33892256
Forskolin,3TMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	2701.9	Semi standard non polar	33892256
Forskolin,3TMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	2719.8	Standard non polar	33892256
Forskolin,3TMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	3154.2	Standard polar	33892256
Forskolin,4TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	2722.7	Semi standard non polar	33892256
Forskolin,4TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	2719.2	Standard non polar	33892256
Forskolin,4TMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C)C12C	3016.7	Standard polar	33892256
Forskolin,2TBDMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	3234.1	Semi standard non polar	33892256
Forskolin,2TBDMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	3102.0	Standard non polar	33892256
Forskolin,2TBDMS,isomer #6	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C	3473.1	Standard polar	33892256
Forskolin,3TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O)C12C	3448.9	Semi standard non polar	33892256
Forskolin,3TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O)C12C	3284.8	Standard non polar	33892256
Forskolin,3TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O)C12C	3399.1	Standard polar	33892256
Forskolin,3TBDMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3407.7	Semi standard non polar	33892256
Forskolin,3TBDMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3286.7	Standard non polar	33892256
Forskolin,3TBDMS,isomer #4	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3379.1	Standard polar	33892256
Forskolin,4TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3594.9	Semi standard non polar	33892256
Forskolin,4TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3444.4	Standard non polar	33892256
Forskolin,4TBDMS,isomer #1	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(C)(O1)C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1C(C)(C)CCC(O[Si](C)(C)C(C)(C)C)C12C	3307.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4947000000-8595f8b07f3038cab5ad	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forskolin GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 10V, Positive-QTOF	splash10-03fu-0129500000-b34fdc22067ca4943e8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 20V, Positive-QTOF	splash10-0i2c-1029000000-93a6f2046b253ea7fd9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 40V, Positive-QTOF	splash10-00mx-9704000000-67ded1e6943cc19ec0db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 10V, Negative-QTOF	splash10-0a4i-8002900000-996e107b7d128d5e1dda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forskolin 40V, Negative-QTOF	splash10-0ap3-8915000000-3fa646b6ae4b5bfa493f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3413

PDB ID

Not Available

ChEBI ID

93891

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Cortistatin

General function:: Involved in hormone activity
Specific function:: Binds to all human somatostatin receptor (SSTR) subtypes. It also inhibits cAMP production induced by forskolin through SSTRs
Gene Name:: CORT
Uniprot ID:: O00230
Molecular weight:: 11532.0

Showing metabocard for Forskolin (HMDB0252457)

MOL for HMDB0252457 (Forskolin)

3D MOL for HMDB0252457 (Forskolin)

3D SDF for HMDB0252457 (Forskolin)

3D-SDF for HMDB0252457 (Forskolin)

PDB for HMDB0252457 (Forskolin)

3D PDB for HMDB0252457 (Forskolin)

SMILES for HMDB0252457 (Forskolin)

INCHI for HMDB0252457 (Forskolin)

Structure for HMDB0252457 (Forskolin)

3D Structure for HMDB0252457 (Forskolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes