Summary

IMPPAT Phytochemical identifier: IMPHY013374

Phytochemical name: Mundulea flavanone B

Synonymous chemical names:
mundulea flavanone b

External chemical identifiers:
CID:42608071, ChEMBL:CHEMBL521792, ZINC:ZINC000014819320

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)O

InChI:
InChI=1S/C21H22O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,18,22,24H,9-10H2,1-3H3/t18-/m0/s1

InChIKey:
OWTSKJPRWFIYHU-SFHVURJKSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))O[C@@H]CC6=O)))cccccc6))O

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.14

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Chemical structure download