Summary

IMPPAT Phytochemical identifier: IMPHY005231

Phytochemical name: alpha-Caesalpin

Synonymous chemical names:
alpha caesalpin, alpha-caesalpin

External chemical identifiers:
CID:21679154, ChEMBL:CHEMBL252323, ZINC:ZINC000028970193

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C

InChI:
InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22-,23+,24+/m0/s1

InChIKey:
MESLDFVKOWKXTR-CUFXUFNESA-N

DeepSMILES:
CC=O)O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6OC=O)C))))O)CC)C)CCC6=O))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC3Cc4ccoc4CC3C12

Scaffold Graph/Node level:
OC1CCCC2CCC3CC4CCOC4CC3C12

Scaffold Graph level:
CC1CCCC2CCC3CC4CCCC4CC3C12

---

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: 2.867

---

Chemical structure download