Summary

IMPPAT Phytochemical identifier: IMPHY013322

Phytochemical name: delta-Caesalpin

Synonymous chemical names:
δ-caesalpin

External chemical identifiers:
CID:21679156, ZINC:ZINC000166780122

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Chemical structure information

SMILES:
O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1O)(O)C(C)(C)CC[C@@H]2O)C

InChI:
InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3/t11-,13-,14-,15+,16-,18-,19+,20+/m0/s1

InChIKey:
UEXXTJMWLNVGOF-UNZQKMDISA-N

DeepSMILES:
O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6O))O)CC)C)CC[C@@H]6O))))))C

Functional groups:
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: 2.925

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Chemical structure download