Summary

IMPPAT Phytochemical identifier: IMPHY004860

Phytochemical name: Kadsurin A

Synonymous chemical names:
kadsurin a

External chemical identifiers:
CID:442885, ChEMBL:CHEMBL37432, ChEBI:6098, ZINC:ZINC000004098815, MolPort-006-668-512

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Chemical structure information

SMILES:
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1

InChIKey:
YVRYZXAHRGGELT-MZNUGIIHSA-N

DeepSMILES:
C=CCC=C[C@]OC))[C@H]C)[C@H]O[C@@]5CC9=O)))OC))))cccccc6)OCO5

Functional groups:
C=CC, CC(=O)C(C)=CC, COC, CO[C@@](C)(C)OC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC(c3ccc4c(c3)OCO4)OC2C1

Scaffold Graph/Node level:
OC1CCC2CC(C3CCC4OCOC4C3)OC2C1

Scaffold Graph level:
CC1CCC2CC(C3CCC4CCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 2.059

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Chemical structure download