Summary

IMPPAT Phytochemical identifier: IMPHY014168

Phytochemical name: Demethylracemosol

Synonymous chemical names:
1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta[1,2,3-de][1]-benzopyran-5,9,10-triol

External chemical identifiers:
CID:10404106, ChEMBL:CHEMBL1173441

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Chemical structure information

SMILES:
Oc1c(O)ccc2c1CCc1c3C2CC(C)(C)Oc3c(c(c1)O)C

InChI:
InChI=1S/C20H22O4/c1-10-16(22)8-11-4-5-13-12(6-7-15(21)18(13)23)14-9-20(2,3)24-19(10)17(11)14/h6-8,14,21-23H,4-5,9H2,1-3H3

InChIKey:
VKSWXZSFBSSEFC-UHFFFAOYSA-N

DeepSMILES:
OccO)cccc6CCccC7CCC)C)Oc6ccc%10)O))C

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1cccc3c1C2CCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC3OCCC2C13

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Dibenzocycloheptenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.885

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Chemical structure download