Summary

IMPPAT Phytochemical identifier: IMPHY007377

Phytochemical name: Vasicol

Synonymous chemical names:
vasicol

External chemical identifiers:
CID:92470596, ChEMBL:CHEMBL4214172

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Chemical structure information

SMILES:
O=C1[C@H](O)CCN1Cc1ccccc1N

InChI:
InChI=1S/C11H14N2O2/c12-9-4-2-1-3-8(9)7-13-6-5-10(14)11(13)15/h1-4,10,14H,5-7,12H2/t10-/m1/s1

InChIKey:
RMYSBMSWMABVQT-SNVBAGLBSA-N

DeepSMILES:
O=C[C@H]O)CCN5Ccccccc6N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCN1Cc1ccccc1

Scaffold Graph/Node level:
OC1CCCN1CC1CCCCC1

Scaffold Graph level:
CC1CCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Aniline and substituted anilines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.136

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Chemical structure download