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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:25:37 UTC

Update Date

2021-09-26 22:51:53 UTC

HMDB ID

HMDB0244255

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,9-Dideoxyforskolin

Description

3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate 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 3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,9-dideoxyforskolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,9-Dideoxyforskolin 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


  Mrv1533004161508162D          

 27 29  0  0  0  0            999 V2000
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    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    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
    1.1270   -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   -0.1178    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    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.6606    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
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0244255
     RDKit          3D
1,9-Dideoxyforskolin
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.7411   -1.1692   -2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.3605   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.0567   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.0932    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.1735   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8205    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.7398    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.4302    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2408    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.8807    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -1.4670    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -2.4968    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.8291    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.7485   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.4408   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.0219   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.1737    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.7328   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    1.4681   -1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.5841   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    2.3760   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    3.7462   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.5601   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    4.2631    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.5868    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4630    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.0974   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.7835   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -1.3969   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.7481   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -0.2541    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.1886    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.0243    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.1680   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -3.1144   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.2388    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.3587    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.6120    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.4991    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.0863    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.8244    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.8781    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.3415    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.4687    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -2.5867   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.9664   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.2364   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.7219   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.6386   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.5773   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.7397   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    1.0943    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.1134   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.3009   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.2399    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    5.6102   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    4.1914   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    4.5625   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9573    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    2.4129    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    1.7355    0.9529 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27  3  1  0
 25  8  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END


  Mrv1533004161508162D          

 27 29  0  0  0  0            999 V2000
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    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    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
    1.1270   -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   -0.1178    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    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.6606    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
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244255

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)(OC12C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3

> <INCHI_KEY>
ZKZMDXUDDJYAIB-UHFFFAOYSA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.733379652252076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.1784443343333324

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.806764586713335

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.803037610627136

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322258123548562

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
101.70659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-octahydronaphtho[2,1-b]pyran-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244255
     RDKit          3D
1,9-Dideoxyforskolin
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.7411   -1.1692   -2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.3605   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.0567   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.0932    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.1735   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8205    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.7398    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.4302    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2408    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.8807    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -1.4670    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -2.4968    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.8291    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.7485   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.4408   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.0219   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.1737    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.7328   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    1.4681   -1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.5841   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    2.3760   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    3.7462   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.5601   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    4.2631    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.5868    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4630    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.0974   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.7835   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -1.3969   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.7481   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -0.2541    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.1886    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.0243    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.1680   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -3.1144   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.2388    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.3587    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.6120    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.4991    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.0863    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.8244    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.8781    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.3415    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.4687    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -2.5867   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.9664   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.2364   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.7219   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.6386   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.5773   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.7397   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    1.0943    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.1134   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.3009   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.2399    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    5.6102   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    4.1914   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    4.5625   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9573    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    2.4129    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    1.7355    0.9529 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27  3  1  0
 25  8  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  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      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206   3.437   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  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.564   2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.833   1.233   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   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    5   17   25                                             
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0244255
HETATM    1  C1  UNL     1       2.741  -1.169  -2.717  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.323  -1.360  -1.557  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.624  -1.057  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.631  -1.093   0.837  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.596  -2.174  -0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.885  -1.821   1.176  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.737  -2.740   1.960  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.422  -0.430   1.398  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.072  -0.241   1.413  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.317   0.881   2.457  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.695  -1.467   2.030  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.154  -2.497   1.052  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.256  -1.829   0.260  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.612  -0.748  -0.568  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.028  -1.441  -1.792  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.812   0.022  -1.163  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.704   0.174   0.133  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.721   0.733  -0.891  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.371   1.468  -1.869  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.246   1.584  -0.116  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.064   2.376  -0.940  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.106   3.746  -0.818  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.977   4.560  -1.698  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.381   4.263   0.062  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.178   0.587   0.595  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.084   1.463   1.458  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.953   0.097  -0.420  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.731  -0.783  -2.776  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.269  -1.397  -3.632  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.335  -1.748  -1.530  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.332  -0.254   0.721  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.210  -1.189   1.849  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.253  -2.024   0.687  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.976  -2.168  -0.980  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.142  -3.114  -0.036  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.754  -0.239   2.476  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.391   1.359   2.781  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.067   1.612   2.035  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.801   0.499   3.372  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.670  -1.086   2.486  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.139  -1.824   2.893  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.435  -2.878   0.343  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.569  -3.341   1.620  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.085  -1.469   0.875  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.665  -2.587  -0.436  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.919  -1.966  -2.259  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.325  -2.236  -1.573  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.711  -0.722  -2.548  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.659  -0.639  -1.356  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.525   0.577  -2.062  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.138   0.740  -0.365  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.340   1.094   0.358  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.204  -0.113  -1.329  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.753   2.301  -1.499  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.287   2.240   0.563  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.971   5.610  -1.293  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.027   4.191  -1.726  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.590   4.563  -2.720  1.00  0.00           H  
HETATM   59  H32 UNL     1       2.307   0.957   2.433  1.00  0.00           H  
HETATM   60  H33 UNL     1       1.571   2.413   1.737  1.00  0.00           H  
HETATM   61  H34 UNL     1       3.010   1.735   0.953  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   30
CONECT    3    4    5   27
CONECT    4   31   32   33
CONECT    5    6   34   35
CONECT    6    7    7    8
CONECT    8    9   25   36
CONECT    9   10   11   17
CONECT   10   37   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16   17
CONECT   15   46   47   48
CONECT   16   49   50   51
CONECT   17   18   52
CONECT   18   19   20   53
CONECT   19   54
CONECT   20   21   25   55
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   56   57   58
CONECT   25   26   27
CONECT   26   59   60   61
END

HMDB0244255
     RDKit          3D
1,9-Dideoxyforskolin
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.7411   -1.1692   -2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.3605   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.0567   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.0932    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.1735   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8205    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -2.7398    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.4302    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2408    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.8807    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -1.4670    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -2.4968    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.8291    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.7485   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.4408   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.0219   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.1737    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.7328   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    1.4681   -1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.5841   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    2.3760   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    3.7462   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.5601   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    4.2631    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.5868    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4630    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.0974   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.7835   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -1.3969   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.7481   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -0.2541    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.1886    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.0243    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.1680   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -3.1144   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.2388    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.3587    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.6120    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.4991    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.0863    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.8244    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.8781    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.3415    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.4687    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -2.5867   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.9664   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.2364   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.7219   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -0.6386   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.5773   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    0.7397   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    1.0943    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.1134   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.3009   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    2.2399    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    5.6102   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    4.1914   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    4.5625   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9573    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    2.4129    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    1.7355    0.9529 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27  3  1  0
 25  8  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetic acid	Generator
1,9-Dideoxyforskolin	MeSH

Chemical Formula

C₂₂H₃₄O₅

Average Molecular Weight

378.509

Monoisotopic Molecular Weight

378.240624195

IUPAC Name

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

Traditional Name

3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-octahydronaphtho[2,1-b]pyran-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)(OC12C)C=C

InChI Identifier

InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3

InChI Key

ZKZMDXUDDJYAIB-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

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3.18	ALOGPS
logP	3.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.71 m³·mol⁻¹	ChemAxon
Polarizability	41.73 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]-	220.555	30932474
DeepCCS	[M+Na]+	195.783	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.2	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,9-Dideoxyforskolin	CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)(OC12C)C=C	2931.0	Standard polar	33892256
1,9-Dideoxyforskolin	CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)(OC12C)C=C	2244.5	Standard non polar	33892256
1,9-Dideoxyforskolin	CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C2C(=O)CC(C)(OC12C)C=C	2448.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,9-Dideoxyforskolin,2TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	2583.3	Semi standard non polar	33892256
1,9-Dideoxyforskolin,2TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	2576.7	Standard non polar	33892256
1,9-Dideoxyforskolin,2TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	2988.8	Standard polar	33892256
1,9-Dideoxyforskolin,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	2569.7	Semi standard non polar	33892256
1,9-Dideoxyforskolin,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	2511.6	Standard non polar	33892256
1,9-Dideoxyforskolin,2TMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C)C(OC(C)=O)C2(C)O1	3004.0	Standard polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	3078.1	Semi standard non polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	3022.2	Standard non polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	3192.5	Standard polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	3045.4	Semi standard non polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	2896.5	Standard non polar	33892256
1,9-Dideoxyforskolin,2TBDMS,isomer #2	C=CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2C3(C)CCCC(C)(C)C3C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)O1	3189.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h6u-5895000000-07825b8e61a4fd544dca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dideoxyforskolin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 1,9-Dideoxyforskolin 10V, Positive-QTOF	splash10-01t9-0119000000-0ac1c2026ac78587eff3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dideoxyforskolin 20V, Positive-QTOF	splash10-004i-2579000000-4e063ede9a9f3b2f7f76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dideoxyforskolin 40V, Positive-QTOF	splash10-00c3-9841000000-4ce585d54da4459798c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dideoxyforskolin 10V, Negative-QTOF	splash10-0a6r-8009000000-68111f81a9c2f90ba43e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dideoxyforskolin 20V, Negative-QTOF	splash10-0a4i-9002000000-f7656353916e8c6d9a90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dideoxyforskolin 40V, Negative-QTOF	splash10-056r-8987000000-2bd88654088b77214812	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

1301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1341

PDB ID

Not Available

ChEBI ID

Not Available

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 ]

Showing metabocard for 1,9-Dideoxyforskolin (HMDB0244255)

MOL for HMDB0244255 (1,9-Dideoxyforskolin)

3D MOL for HMDB0244255 (1,9-Dideoxyforskolin)

3D SDF for HMDB0244255 (1,9-Dideoxyforskolin)

3D-SDF for HMDB0244255 (1,9-Dideoxyforskolin)

PDB for HMDB0244255 (1,9-Dideoxyforskolin)

3D PDB for HMDB0244255 (1,9-Dideoxyforskolin)

SMILES for HMDB0244255 (1,9-Dideoxyforskolin)

INCHI for HMDB0244255 (1,9-Dideoxyforskolin)

Structure for HMDB0244255 (1,9-Dideoxyforskolin)

3D Structure for HMDB0244255 (1,9-Dideoxyforskolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra