Summary

IMPPAT Phytochemical identifier: IMPHY002255

Phytochemical name: Abiesin

Synonymous chemical names:
abiesin

External chemical identifiers:
CID:101423545, ZINC:ZINC000085557948

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O)c(cc2c(=O)c1O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC

InChI:
InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)33-32(38)31(37)22-13-20(23(34)14-28(22)43-33)21-10-17(6-9-26(21)41-3)27-15-25(36)30-24(35)11-19(40-2)12-29(30)42-27/h4-15,34-35,38H,1-3H3

InChIKey:
VRBHCPVTDBCDME-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccO)ccc6c=O)c%10O)))))cccccc6OC)))))ccc=O)cco6)cccc6O)))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(C3CCC4OC(C5CCCCC5)CC(O)C4C3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(C3CCC4CC(C5CCCCC5)CC(C)C4C3)C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.955

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Chemical structure download