Summary

IMPPAT Phytochemical identifier: IMPHY014013

Phytochemical name: 7,8-Dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol

Synonymous chemical names:
coeloginanthridin

External chemical identifiers:
CID:636881, ZINC:ZINC000014650672

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Chemical structure information

SMILES:
COc1c(O)cc2-c3c(O)cc(cc3CCc2c1OC)O

InChI:
InChI=1S/C16H16O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3

InChIKey:
MMXRNRQNOAKVBD-UHFFFAOYSA-N

DeepSMILES:
COccO)cc-ccO)cccc6CCc%10c%14OC))))))))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: 1.861

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Chemical structure download