Summary

IMPPAT Phytochemical identifier: IMPHY001788

Phytochemical name: oboflavanone B

Synonymous chemical names:
semecarpus biflavanone b

External chemical identifiers:
CID:11398788, ChEMBL:CHEMBL504055, ZINC:ZINC000042807233

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Chemical structure information

SMILES:
CCOC(=O)CCC[C@@H]1C[C@H]2C[C@](O1)(/C=C/c1ccccc1)Oc1c2c(O)c2c(c1)O[C@H](CC2=O)c1ccccc1

InChI:
InChI=1S/C34H34O7/c1-2-38-30(36)15-9-14-25-18-24-21-34(40-25,17-16-22-10-5-3-6-11-22)41-29-20-28-32(33(37)31(24)29)26(35)19-27(39-28)23-12-7-4-8-13-23/h3-8,10-13,16-17,20,24-25,27,37H,2,9,14-15,18-19,21H2,1H3/b17-16+/t24-,25+,27+,34-/m0/s1

InChIKey:
PBUGPZVNGOXMPZ-IOLYBBLISA-N

DeepSMILES:
CCOC=O)CCC[C@@H]C[C@H]C[C@]O6)/C=C/cccccc6))))))))Occ6cO)ccc6)O[C@H]CC6=O)))cccccc6

Functional groups:
COC(C)=O, c/C=C/[C@@](C)(Oc)OC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc3c(cc21)C1CCOC(C=Cc2ccccc2)(C1)O3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OC4(CCC5CCCCC5)CC(CCO4)C3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CC4(CCC5CCCCC5)CCCC(C4)C3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.66

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Chemical structure download