Summary

IMPPAT Phytochemical identifier: IMPHY009915

Phytochemical name: Caesalpin F

Synonymous chemical names:
caesalpin-f

External chemical identifiers:
CID:101937720, ZINC:ZINC000238780725

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Chemical structure information

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

InChI:
InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1

InChIKey:
DPGQCKFUTIWGSN-PQUAZHNMSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OC=O)C)))[C@@H]OC=O)C)))C[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: 2.22

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Chemical structure download