Summary

IMPPAT Phytochemical identifier: IMPHY001694

Phytochemical name: Acrovestone

Synonymous chemical names:
acrovestone

External chemical identifiers:
CID:159969, ChEMBL:CHEMBL488313, ChEBI:2440, SureChEMBL:SCHEMBL1230905

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)C(c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C

InChI:
InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3

InChIKey:
KLFWXYAHGSXKAW-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6C=O)C)))O))CccO)cCC=CC)C))))ccc6O))C=O)C)))O)))))CCC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylmethanes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.324

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Chemical structure download