Summary

IMPPAT Phytochemical identifier: IMPHY006641

Phytochemical name: beta-Caesalpin

Synonymous chemical names:
beta-caesalpin, caesalpin beta

External chemical identifiers:
CID:71440416

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Chemical structure information

SMILES:
OC1C2C(Cc3c(C2(C)O)cco3)C2(C(C1O)(O)C(C)(C)CCC2=O)C

InChI:
InChI=1S/C20H28O6/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/h6,8,11,14-16,22-25H,5,7,9H2,1-4H3

InChIKey:
DJANTOIZZWTJKS-UHFFFAOYSA-N

DeepSMILES:
OCCCCccC6C)O))cco5))))))CCC6O))O)CC)C)CCC6=O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC3Cc4ccoc4CC3C12

Scaffold Graph/Node level:
OC1CCCC2CCC3CC4CCOC4CC3C12

Scaffold Graph level:
CC1CCCC2CCC3CC4CCCC4CC3C12

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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: 2.994

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Chemical structure download