Summary

IMPPAT Phytochemical identifier: IMPHY002704

Phytochemical name: Atylosol

Synonymous chemical names:
atylosol

External chemical identifiers:
CID:101324778, ZINC:ZINC000015114969

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)cc(cc1O)c1ccccc1

InChI:
InChI=1S/C18H20O2/c1-13(2)9-10-15-11-16(12-17(19)18(15)20-3)14-7-5-4-6-8-14/h4-9,11-12,19H,10H2,1-3H3

InChIKey:
BPYROWNEDJMLOJ-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cccc6O)))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Terphenyls

NP Classifier Class: p-Terphenyls

NP-Likeness score: 1.262

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Chemical structure download