Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016223

Phytochemical name: Ervaticine

Synonymous chemical names:
ervaticine

External chemical identifiers:
CID:CID_51051652

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Chemical structure information

SMILES:
C/C=C\1/CN2CC[C@@H]1C(=O)c1c(C2)c2c([nH]1)cccc2

InChI:
InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3/b11-2-/t12-/m0/s1

InChIKey:
DBGBUYFOJXOYNY-RENATIMJSA-N

DeepSMILES:
C/C=C/CNCC[C@@H]/6C=O)ccC8)cc[nH]5)cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, cC(=O)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC1C(=O)c1[nH]c3ccccc3c1C2

Scaffold Graph/Node level:
CC1CN2CCC1C(O)C1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CC2CCC1C(C)C1CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.354

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Chemical structure download