Summary

IMPPAT Phytochemical identifier: IMPHY001703

Phytochemical name: Crotepoxide

Synonymous chemical names:
(+)-crotepoxide, crotepoxide

External chemical identifiers:
CID:161314, ChEMBL:CHEMBL1976475, ZINC:ZINC000004962900

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2O[C@H]2[C@@H]2[C@@]1(COC(=O)c1ccccc1)O2

InChI:
InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1

InChIKey:
ASAWUXMEXFAFMU-DBDULZNHSA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC=O)C)))[C@H]O[C@H]3[C@@H][C@@]7COC=O)cccccc6)))))))))O3

Functional groups:
CC(=O)OC, C[C@]12CC[C@H]3O[C@H]3[C@H]1O2, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCC3OC3C1O2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCC3OC3C1O2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCC3CC3C1C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 1.925

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Chemical structure download