Summary

IMPPAT Phytochemical identifier: IMPHY009923

Phytochemical name: 2-Methoxystypandrone

Synonymous chemical names:
2-methoxystypandrone

External chemical identifiers:
CID:158739, ChEMBL:CHEMBL322776, ChEBI:169725, ZINC:ZINC000006070261, MolPort-035-706-162

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)cc(c(c2O)C(=O)C)C

InChI:
InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3

InChIKey:
SSHJHOVVYKCJJI-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccc6O))C=O)C)))C

Functional groups:
COC1=CC(=O)ccC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.935

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Chemical structure download