Summary

IMPPAT Phytochemical identifier: IMPHY004826

Phytochemical name: Cannabisativine

Synonymous chemical names:
cannabisativine

External chemical identifiers:
CID:442846, ChEBI:3361, SureChEMBL:SCHEMBL19877914

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Chemical structure information

SMILES:
CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O

InChI:
InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1

InChIKey:
KZZKPJBKEJKNAK-HUUJSLGLSA-N

DeepSMILES:
CCCCC[C@H][C@H][C@@H]C=CC[C@@H]N6CCCNCCCCNC=O)C%13)))))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC=CCN2CCCNCCCCN1

Scaffold Graph/Node level:
OC1CC2CCCCN2CCCNCCCCN1

Scaffold Graph level:
CC1CCCCCCCCCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 1.271

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Chemical structure download