Summary

IMPPAT Phytochemical identifier: IMPHY014625

Phytochemical name: 2,4,5,6-Phenanthrenetetrol

Synonymous chemical names:
2,4,5,6-tetrahydroxyphenanthrene

External chemical identifiers:
CID:129206075, ChEBI:174250, ZINC:ZINC000014650950, SureChEMBL:SCHEMBL18940921

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)ccc1c2c(O)c(cc1)O

InChI:
InChI=1S/C14H10O4/c15-9-5-8-2-1-7-3-4-10(16)14(18)13(7)12(8)11(17)6-9/h1-6,15-18H

InChIKey:
JSLUYTKYLIDAEB-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)cccc6cO)ccc6))O

Functional groups:
cO

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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: 1.275

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Chemical structure download