Summary

IMPPAT Phytochemical identifier: IMPHY003304

Phytochemical name: Orchinol

Synonymous chemical names:
orchinol

External chemical identifiers:
CID:181686, ChEBI:7779, FDASRS:V897GN013Q

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Chemical structure information

SMILES:
COc1cc(OC)c2-c3ccc(cc3CCc2c1)O

InChI:
InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3

InChIKey:
HOVUVTNDNLNINP-UHFFFAOYSA-N

DeepSMILES:
COcccOC))c-cccccc6CCc%10c%14))))))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.16

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Chemical structure download