Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014422

Phytochemical name: Ovalitenin B

Synonymous chemical names:
Ovalitenin B, ovalitenin b, ovalitnin b, Ovalitnin B

External chemical identifiers:
CID:CID_15160711, MolPort-006-668-658

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Chemical structure information

SMILES:
COC(c1ccccc1)CC(=O)c1ccc2c(c1OC)cco2

InChI:
InChI=1S/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3

InChIKey:
AADNEQWIZKTMBL-UHFFFAOYSA-N

DeepSMILES:
COCcccccc6))))))CC=O)cccccc6OC)))cco5

Functional groups:
COC, cC(C)=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccc2occc2c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Butyrophenones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.651

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Chemical structure download