Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006089

Phytochemical name: Triptolide

Synonymous chemical names:
triptolide

External chemical identifiers:
CID:CID_107985, ChEMBL:CHEMBL463763, ChEBI:CHEBI:9747, ZINC:ZINC000008234271, FDASRS:19ALD1S53J, SureChEMBL:SCHEMBL413634, MolPort-016-638-463

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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]1O[C@@]1([C@H]3O)C(C)C)O2)C

InChI:
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

InChIKey:
DFBIRQPKNDILPW-CIVMWXNOSA-N

DeepSMILES:
O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O[C@@]3[C@H]8O))CC)C))))))))O3)))))C

Functional groups:
CC1=C(C)COC1=O, C[C@@H]1O[C@@]12C[C@@]1(C)O[C@H]1[C@@H]1O[C@@]12C, CO

Link to spectral information:
MSBNK-Washington_State_Univ-BML82488, MSBNK-Washington_State_Univ-BML82487, MSBNK-Washington_State_Univ-BML82485, MSBNK-Washington_State_Univ-BML82486

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2=C1CCC1C2CC2OC23CC2OC2C2OC123

Scaffold Graph/Node level:
OC1OCC2C1CCC1C2CC2OC23CC2OC2C2OC123

Scaffold Graph level:
CC1CCC2C1CCC1C2CC2CC23CC2CC2C2CC213

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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

NP-Likeness score: 3.65

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Chemical structure download