Summary

IMPPAT Phytochemical identifier: IMPHY012317

Phytochemical name: Tephrosin

Synonymous chemical names:
tephrosin

External chemical identifiers:
CID:114909, ChEMBL:CHEMBL241806, ChEBI:9442, ZINC:ZINC000004098748, FDASRS:9C081V83CC, SureChEMBL:SCHEMBL766277, MolPort-001-741-495

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C

InChI:
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1

InChIKey:
AQBZCCQCDWNNJQ-AUSIDOKSSA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC=CCOc6cc%10))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.553

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Chemical structure download