Summary

IMPPAT Phytochemical identifier: IMPHY003831

Phytochemical name: Carpaine

Synonymous chemical names:
carpaine

External chemical identifiers:
CID:442630, ChEBI:3433, ZINC:ZINC000100071528, FDASRS:VLR223H4QP, SureChEMBL:SCHEMBL1443089

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Chemical structure information

SMILES:
O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2

InChI:
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1

InChIKey:
AMSCMASJCYVAIF-QCVMBYIASA-N

DeepSMILES:
O=CCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))OC=O)CCCCCCC[C@@H]CC[C@H]O%26)[C@H]C)N6

Functional groups:
CC(=O)OC, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCC2CCC(CN2)OC(=O)CCCCCCCC2CCC(CN2)O1

Scaffold Graph/Node level:
OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1

Scaffold Graph level:
CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.89

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Chemical structure download