Summary

IMPPAT Phytochemical identifier: IMPHY000871

Phytochemical name: Gancaonin I

Synonymous chemical names:
gancaonin i

External chemical identifiers:
CID:480777, ChEMBL:CHEMBL3808735, ChEBI:69099, ZINC:ZINC000005854532, SureChEMBL:SCHEMBL22704765, MolPort-006-668-426

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(OC)cc2c1cc(o2)c1ccc(cc1O)O

InChI:
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3

InChIKey:
DKVBYQAVNNRVNN-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cOC))ccc6cco5)cccccc6O)))O

Functional groups:
CC=C(C)C, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cc3ccccc3o2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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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: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.718

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Chemical structure download