Summary

IMPPAT Phytochemical identifier: IMPHY007525

Phytochemical name: Caesalpinine A

Synonymous chemical names:
caesalpinine a

External chemical identifiers:
CID:5458904

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Chemical structure information

SMILES:
O=C1NC[C@H]2CN(C(=O)[C@H]2[C@@H](c2ccccc2)O)CCCCN[C@H](C1)c1ccccc1

InChI:
InChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1

InChIKey:
SHBCCFGHZDXOET-XWVZOOPGSA-N

DeepSMILES:
O=CNC[C@H]CNC=O)[C@H]5[C@@H]cccccc6))))))O))))CCCCN[C@H]C%13)cccccc6

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)NCCCCN2CC(CN1)C(Cc1ccccc1)C2=O

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)NCCCCN2CC(CN1)C(CC1CCCCC1)C2O

Scaffold Graph level:
CC1CCC2CC(CCCCCC(C3CCCCC3)C1)C(C)C2CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Hybrid peptides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.481

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Chemical structure download