Summary

IMPPAT Phytochemical identifier: IMPHY001713

Phytochemical name: nobilin E

Synonymous chemical names:
nobilin e

External chemical identifiers:
CID:16104872, ChEMBL:CHEMBL219101

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Chemical structure information

SMILES:
COc1cccc(c1)CCc1cc(OC)c(c2c1C(Cc1cccc(c1)OC)c1c(O2)c(OC)c(c(c1)O)O)O

InChI:
InChI=1S/C32H32O8/c1-36-21-9-5-7-18(13-21)11-12-20-16-26(38-3)29(35)31-27(20)23(15-19-8-6-10-22(14-19)37-2)24-17-25(33)28(34)32(39-4)30(24)40-31/h5-10,13-14,16-17,23,33-35H,11-12,15H2,1-4H3

InChIKey:
DIJWWMHOMAEIJB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)CCcccOC))ccc6CCcccccc6)OC))))))))ccO6)cOC))ccc6)O))O))))))))O

Functional groups:
cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2cccc3c2C(Cc2ccccc2)c2ccccc2O3)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3OC4CCCCC4C(CC4CCCCC4)C23)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CC4CCCCC4C(CC4CCCCC4)C23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Lignans

NP Classifier Class: Stilbenolignans

NP-Likeness score: 1.079

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Chemical structure download