Summary

IMPPAT Phytochemical identifier: IMPHY006501

Phytochemical name: Triptriolide

Synonymous chemical names:
triptriolide

External chemical identifiers:
CID:58636974, ChEMBL:CHEMBL4203631, ChEBI:132336, ZINC:ZINC000014823619, SureChEMBL:SCHEMBL14113397

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Chemical structure information

SMILES:
O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H](O)[C@@]([C@H]3O)(O)C(C)C)O2)C

InChI:
InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1

InChIKey:
DYVDZVMUDBCZSA-LZVGCMTRSA-N

DeepSMILES:
O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O)[C@@][C@H]7O))O)CC)C)))))))O3)))))C

Functional groups:
CC1=C(C)COC1=O, CO, C[C@@H]1O[C@]1(C)[C@@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2=C1CCC1C2CC2OC23CCCC2OC213

Scaffold Graph/Node level:
OC1OCC2C1CCC1C2CC2OC23CCCC2OC213

Scaffold Graph level:
CC1CCC2C1CCC1C2CC2CC23CCCC2CC213

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeoabietane diterpenoids, Abietane diterpenoids

NP-Likeness score: 3.36

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Chemical structure download