Summary

IMPPAT Phytochemical identifier: IMPHY009806

Phytochemical name: epsilon-Caesalpin

Synonymous chemical names:
epsilon-caesalpin

External chemical identifiers:
CID:21679153, ZINC:ZINC000166779889

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@]([C@@H]1CC2)(C)O)O)(C)C

InChI:
InChI=1S/C24H34O7/c1-13(25)30-19-12-21(3,4)24(28)9-7-15-17(22(24,5)20(19)31-14(2)26)11-18-16(8-10-29-18)23(15,6)27/h8,10,15,17,19-20,27-28H,7,9,11-12H2,1-6H3/t15-,17+,19+,20+,22+,23+,24-/m1/s1

InChIKey:
SUJKNDTZWVVCQL-HMZQDCCASA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OC=O)C)))CC[C@][C@@]6C)[C@H]Ccoccc5[C@@][C@@H]9CC%13)))C)O))))))))))O))C)C

Functional groups:
CC(=O)OC, CO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(o1)CC1C(CCC3CCCCC31)C2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC3CCOC3CC12

Scaffold Graph level:
C1CC2CC3CCC4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cassane diterpenoids

NP-Likeness score: 2.583

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Chemical structure download