Summary

IMPPAT Phytochemical identifier: IMPHY015465

Phytochemical name: Abssinone II

Synonymous chemical names:
abssinone ii

External chemical identifiers:
CID:7330517, ChEMBL:CHEMBL558103, ZINC:ZINC000004716494, SureChEMBL:SCHEMBL12672559

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C

InChI:
InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1

InChIKey:
NLTOTZSPOYWSSP-IBGZPJMESA-N

DeepSMILES:
CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))C

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: 1.977

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Chemical structure download