Summary

IMPPAT Phytochemical identifier: IMPHY000283

Phytochemical name: 5,7-Dimethoxyphenanthrene-2,6-diol

Synonymous chemical names:
sphaeranthol

External chemical identifiers:
CID:10445823, ChEMBL:CHEMBL1083093

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Chemical structure information

SMILES:
COc1c(O)c(OC)cc2c1c1ccc(cc1cc2)O

InChI:
InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3

InChIKey:
VUNWBEIDIFFPMG-UHFFFAOYSA-N

DeepSMILES:
COccO)cOC))ccc6cccccc6cc%10))))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: 1.303

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Chemical structure download