Summary

IMPPAT Phytochemical identifier: IMPHY002155

Phytochemical name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one

Synonymous chemical names:
cowanol

External chemical identifiers:
CID:101671063, ChEMBL:CHEMBL4451474, ZINC:ZINC000213579434

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Chemical structure information

SMILES:
OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1C/C=C(/CCC=C(C)C)C)OC)O)/C

InChI:
InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+

InChIKey:
BXFCPUCGPCDZKT-BEQMOXJMSA-N

DeepSMILES:
OC/C=C/CccO)cccc6O))c=O)cco6)cccc6C/C=C/CCC=CC)C)))))C)))))OC)))O)))))))))))))/C

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.184

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Chemical structure download