Summary

IMPPAT Phytochemical identifier: IMPHY001279

Phytochemical name: Gomaline

Synonymous chemical names:
gomaline

External chemical identifiers:
CID:4485535

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Chemical structure information

SMILES:
CN1CCCN(C(=O)CC1c1ccccc1)CCCCN1CCCN(C(CC1=O)c1ccccc1)C

InChI:
InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3

InChIKey:
LNCIXDIFZNXBDP-UHFFFAOYSA-N

DeepSMILES:
CNCCCNC=O)CC8cccccc6)))))))))CCCCNCCCNCCC8=O)))cccccc6)))))))C

Functional groups:
CC(=O)N(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)NCCCN1CCCCN1CCCNC(c2ccccc2)CC1=O

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)NCCCN1CCCCN1CCCNC(C2CCCCC2)CC1O

Scaffold Graph level:
CC1CC(C2CCCCC2)CCCCC1CCCCC1CCCCC(C2CCCCC2)CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Amines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: -0.352

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Chemical structure download