Summary

IMPPAT Phytochemical identifier: IMPHY010803

Phytochemical name: Shoreaphenol

Synonymous chemical names:
shoreaphenol

Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2c3c1-c1cc(O)cc(c1C(C(=O)c3cc(c2)O)c1ccc(cc1)O)O

InChI:
InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H

InChIKey:
HMIFNEKPRFKIQX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))coccc5-cccO)ccc6CC=O)c%11ccc%15)O)))))cccccc6))O)))))))O

Functional groups:
cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cccc3oc(-c4ccccc4)c(c23)-c2ccccc2C1c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCC3OC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32

Scaffold Graph level:
CC1C2CCCC3CC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.09

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Chemical structure download