Summary

IMPPAT Phytochemical identifier: IMPHY005133

Phytochemical name: cumambrin A

Synonymous chemical names:
cumambrin a

External chemical identifiers:
CID:174867, ChEMBL:CHEMBL190755, ZINC:ZINC000004027543

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C

InChI:
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1

InChIKey:
XMJROHDIQQOWTO-NRPXGKOBSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]C)O)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))C=CC5))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CC=CC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.462

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Chemical structure download