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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:23 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037425

Secondary Accession Numbers

HMDB37425

Metabolite Identification

Common Name

Cycloartocarpesin

Description

Cycloartocarpesin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cycloartocarpesin is considered to be a flavonoid. Cycloartocarpesin has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make cycloartocarpesin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cycloartocarpesin.

Structure

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


  Mrv0541 05061309472D          

 26 29  0  0  0  0            999 V2000
    4.3848    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0037425
     RDKit          3D
Cycloartocarpesin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.1211    2.3236    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    1.2528    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.3284   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.0364    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.9090    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.6666    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    0.5387    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7634   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1620    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.1239   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.6812    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.2219   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    1.0420   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    1.5032   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    0.7826   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    1.2651   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -0.4429   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.9335   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.1954    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -1.8677    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.2527    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.3489    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.3564    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.6265    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.7865    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.4646   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    2.1160    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.2177    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    3.3325    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    2.3718   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    0.7265   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8723   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.3228    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.8710    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7094   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.6222   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.4828   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    1.8071   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.0650   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -2.7340    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.5723    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -3.5939    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 24  6  1  0
 23  9  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 25 42  1  0
M  END


  Mrv0541 05061309472D          

 26 29  0  0  0  0            999 V2000
    4.3848    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037425

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3

> <INCHI_KEY>
LXEJWVDCRDILQQ-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48045161402845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.6073125356666655

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.6182856492267

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990887906347627

> <JCHEM_PKA_STRONGEST_BASIC>
-4.805125995228947

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
97.30729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloartocarpesin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037425
     RDKit          3D
Cycloartocarpesin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.1211    2.3236    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    1.2528    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.3284   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.0364    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.9090    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.6666    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    0.5387    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7634   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1620    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.1239   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.6812    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.2219   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    1.0420   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    1.5032   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    0.7826   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    1.2651   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -0.4429   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.9335   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.1954    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -1.8677    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.2527    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.3489    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.3564    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.6265    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.7865    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.4646   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    2.1160    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.2177    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    3.3325    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    2.3718   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    0.7265   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8723   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.3228    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.8710    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7094   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.6222   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.4828   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    1.8071   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.0650   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -2.7340    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.5723    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -3.5939    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 24  6  1  0
 23  9  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 25 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.185   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.195   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   20                                                       
CONECT    7   10   13                                                       
CONECT    8   14   15                                                       
CONECT    9   16   17                                                       
CONECT   10    3    7   21                                                  
CONECT   11    4   13   15                                                  
CONECT   12    5   16   19                                                  
CONECT   13    7   11   22                                                  
CONECT   14    8   18   23                                                  
CONECT   15    8   11   25                                                  
CONECT   16    9   12   26                                                  
CONECT   17    9   18   25                                                  
CONECT   18   14   17   19                                                  
CONECT   19   12   18   24                                                  
CONECT   20    1    2    6   26                                             
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   19                                                            
CONECT   25   15   17                                                       
CONECT   26   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0037425
HETATM    1  C1  UNL     1      -5.121   2.324   0.974  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.566   1.253   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.317   1.328  -1.301  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.882  -0.036   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.942  -0.909   0.935  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.532  -0.667   0.653  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.230   0.539   0.062  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.899   0.763  -0.203  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.111  -0.162   0.100  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.349   0.124  -0.182  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.368  -0.681   0.065  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.728  -0.222  -0.312  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.839   1.042  -0.906  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.071   1.503  -1.268  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.235   0.783  -1.078  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.477   1.265  -1.451  1.00  0.00           O  
HETATM   17  C15 UNL     1       6.117  -0.443  -0.500  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.870  -0.934  -0.123  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.823  -2.195   0.463  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.062  -1.868   0.647  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.756  -2.253   0.983  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.523  -3.349   1.515  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.252  -1.356   0.693  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.569  -1.626   0.977  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.976  -2.786   1.560  1.00  0.00           O  
HETATM   26  O6  UNL     1      -3.215   1.465  -0.245  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.196   2.116   1.076  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.636   2.218   1.945  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.970   3.333   0.565  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.482   2.372  -1.617  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.250   0.726  -1.289  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.652   0.872  -2.071  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.907  -0.323   0.904  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.163  -1.871   1.405  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.614   1.709  -0.673  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.939   1.622  -1.064  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.187   2.483  -1.733  1.00  0.00           H  
HETATM   38  H12 UNL     1       8.038   1.807  -0.804  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.991  -1.065  -0.320  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.641  -2.734   0.611  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.825  -2.572   0.879  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.580  -3.594   1.883  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   24
CONECT    7    8   26
CONECT    8    9    9   35
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13   13   18
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   18   39
CONECT   18   19
CONECT   19   40
CONECT   20   21   41
CONECT   21   22   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   42
END

HMDB0037425
     RDKit          3D
Cycloartocarpesin
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.1211    2.3236    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    1.2528    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.3284   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.0364    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.9090    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.6666    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    0.5387    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7634   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1620    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.1239   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.6812    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.2219   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    1.0420   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    1.5032   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    0.7826   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    1.2651   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -0.4429   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.9335   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.1954    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -1.8677    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.2527    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -3.3489    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.3564    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.6265    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.7865    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.4646   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    2.1160    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.2177    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    3.3325    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    2.3718   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2500    0.7265   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    0.8723   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -0.3228    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.8710    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.7094   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    1.6222   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.4828   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    1.8071   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -1.0650   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -2.7340    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.5723    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -3.5939    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  1  0
 26  2  1  0
 24  6  1  0
 23  9  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one	HMDB
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

cycloartocarpesin

CAS Registry Number

23806-61-3

SMILES

CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3

InChI Key

LXEJWVDCRDILQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110915 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037425)

Cellular substructure

Membrane (HMDB: HMDB0037425)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037425)

Source

Exogenous

Food

Food (HMDB: HMDB0037425)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037425)

Not Available

Nutrient (HMDB: HMDB0037425)

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	3.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.31 m³·mol⁻¹	ChemAxon
Polarizability	36.48 Å³	ChemAxon
Number of Rings	4	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+H]+	185.7	30932474
DeepCCS	[M-H]-	183.342	30932474
DeepCCS	[M-2H]-	217.305	30932474
DeepCCS	[M+Na]+	192.43	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloartocarpesin	CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1	4464.2	Standard polar	33892256
Cycloartocarpesin	CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1	3347.1	Standard non polar	33892256
Cycloartocarpesin	CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1	3484.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloartocarpesin,1TMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O)=CC(=O)C3=C2O[Si](C)(C)C)O1	3332.2	Semi standard non polar	33892256
Cycloartocarpesin,1TMS,isomer #2	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(=O)C3=C2O)O1	3322.6	Semi standard non polar	33892256
Cycloartocarpesin,1TMS,isomer #3	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(=O)C3=C2O)O1	3371.3	Semi standard non polar	33892256
Cycloartocarpesin,2TMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O)=CC(=O)C3=C2O[Si](C)(C)C)O1	3225.5	Semi standard non polar	33892256
Cycloartocarpesin,2TMS,isomer #2	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C)=CC(=O)C3=C2O[Si](C)(C)C)O1	3203.1	Semi standard non polar	33892256
Cycloartocarpesin,2TMS,isomer #3	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(=O)C3=C2O)O1	3233.3	Semi standard non polar	33892256
Cycloartocarpesin,3TMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=CC(=O)C3=C2O[Si](C)(C)C)O1	3218.5	Semi standard non polar	33892256
Cycloartocarpesin,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3590.3	Semi standard non polar	33892256
Cycloartocarpesin,1TBDMS,isomer #2	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(=O)C3=C2O)O1	3566.5	Semi standard non polar	33892256
Cycloartocarpesin,1TBDMS,isomer #3	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(=O)C3=C2O)O1	3620.0	Semi standard non polar	33892256
Cycloartocarpesin,2TBDMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3766.9	Semi standard non polar	33892256
Cycloartocarpesin,2TBDMS,isomer #2	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3693.9	Semi standard non polar	33892256
Cycloartocarpesin,2TBDMS,isomer #3	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)=CC(=O)C3=C2O)O1	3748.2	Semi standard non polar	33892256
Cycloartocarpesin,3TBDMS,isomer #1	CC1(C)C=CC2=C(C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	3932.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartocarpesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0329000000-506ce9988a7f3ce25fc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartocarpesin GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-1090560000-63c9e32ff068a34e7d1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartocarpesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cycloartocarpesin 10V, Positive-QTOF	splash10-0udi-0009000000-15e9aab841e700c6fed2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 20V, Positive-QTOF	splash10-0udi-0009000000-caf89d440fc49f0b1fdd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 40V, Positive-QTOF	splash10-02tm-7793000000-0783b3052c6be582e3e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 10V, Negative-QTOF	splash10-0udi-0009000000-a08860d82d2acdb6dcc1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 20V, Negative-QTOF	splash10-0udi-0009000000-ea49c9b45a7cf0aada99	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 40V, Negative-QTOF	splash10-0avr-1952000000-b8c2a6624eac7595e5da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 10V, Negative-QTOF	splash10-0udi-0009000000-d5a9a277007b8b8b5d1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 20V, Negative-QTOF	splash10-0udi-0009000000-0492cd9b90bcaa30515b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 40V, Negative-QTOF	splash10-0fvi-0963000000-f57bb2ff51a95d575ffd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 10V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 20V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartocarpesin 40V, Positive-QTOF	splash10-0gbi-0395000000-d8f360ce4f754e301279	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016473

KNApSAcK ID

C00004053

Chemspider ID

23279197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15224382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Cycloartocarpesin → 3,4,5-trihydroxy-6-(3-hydroxy-4-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl}phenoxy)oxane-2-carboxylic acid	details
Cycloartocarpesin → 3,4,5-trihydroxy-6-(5-hydroxy-2-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-2-yl}phenoxy)oxane-2-carboxylic acid	details
Cycloartocarpesin → 6-{[8-(2,4-dihydroxyphenyl)-2,2-dimethyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Cycloartocarpesin (HMDB0037425)

MOL for HMDB0037425 (Cycloartocarpesin)

3D MOL for HMDB0037425 (Cycloartocarpesin)

3D SDF for HMDB0037425 (Cycloartocarpesin)

3D-SDF for HMDB0037425 (Cycloartocarpesin)

PDB for HMDB0037425 (Cycloartocarpesin)

3D PDB for HMDB0037425 (Cycloartocarpesin)

SMILES for HMDB0037425 (Cycloartocarpesin)

INCHI for HMDB0037425 (Cycloartocarpesin)

Structure for HMDB0037425 (Cycloartocarpesin)

3D Structure for HMDB0037425 (Cycloartocarpesin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions