Summary

IMPPAT Phytochemical identifier: IMPHY007815

Phytochemical name: 7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene

Synonymous chemical names:
chrysotoxene

External chemical identifiers:
CID:5315859, ChEMBL:CHEMBL3634641

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Chemical structure information

SMILES:
COc1cc2ccc3c(c2c(c1OC)OC)ccc(c3OC)O

InChI:
InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3

InChIKey:
JILKBZSAOHQOQD-UHFFFAOYSA-N

DeepSMILES:
COcccccccc6cc%10OC)))OC))))cccc6OC)))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

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: Phenanthrols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.081

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Chemical structure download