Summary

IMPPAT Phytochemical identifier: IMPHY000122

Phytochemical name: 1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl-

Synonymous chemical names:
torosachrysone

External chemical identifiers:
CID:10446798, SureChEMBL:SCHEMBL16227140

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Chemical structure information

SMILES:
COc1cc2cc3CC(C)(O)CC(=O)c3c(c2c(c1)O)O

InChI:
InChI=1S/C16H16O5/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)13(8)15(19)14(9)12(18)7-16/h3-5,17,19-20H,6-7H2,1-2H3

InChIKey:
BFMIUBHJKFRWIV-UHFFFAOYSA-N

DeepSMILES:
COcccccCCC)O)CC=O)c6cc%10cc%14)O)))O

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2cc3ccccc3cc21

Scaffold Graph/Node level:
OC1CCCC2CC3CCCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.925

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Chemical structure download