Summary

IMPPAT Phytochemical identifier: IMPHY002055

Phytochemical name: Celastrol

Synonymous chemical names:
celastrol, triterpene

External chemical identifiers:
CID:122724, ChEMBL:CHEMBL301982, ChEBI:63959, ZINC:ZINC000019795938, FDASRS:L8GG98663L, SureChEMBL:SCHEMBL14954, MolPort-003-665-482

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Chemical structure information

SMILES:
O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C

InChI:
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1

InChIKey:
KQJSQWZMSAGSHN-JJWQIEBTSA-N

DeepSMILES:
O=CC=CC=CC=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C))))))))C=C6O))C

Functional groups:
CC(=O)O, CC1=C(O)C(=O)C=C2CC(C)=CC=C21

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3C(CCC4C3CCC3CCCCC34)C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP-Likeness score: 3.332

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Chemical structure download