Summary

IMPPAT Phytochemical identifier: IMPHY007752

Phytochemical name: Celastranhydride

Synonymous chemical names:
celastranhydride

External chemical identifiers:
CID:14707061

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Chemical structure information

SMILES:
COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)OC4=O)[C@]1(CC2)C)C)C

InChI:
InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3/t20-,24-,25-,26+,27-,28+/m1/s1

InChIKey:
AFYNUVCDKLFCAU-PTDFUWQFSA-N

DeepSMILES:
COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)OC6=O)))))))))[C@]6CC%10))C)))C))))))C

Functional groups:
CC1=CC=C2C(=O)OC(=O)C=C2C1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=CC=C3C2CCC2C3CCC3CCCCC32)C(=O)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCC5CCCCC5C4CCC23)C(O)O1

Scaffold Graph level:
CC1CC(C)C2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 3.066

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Chemical structure download