Summary

IMPPAT Phytochemical identifier: IMPHY009316

Phytochemical name: Lysergene

Synonymous chemical names:
lysergene

External chemical identifiers:
CID:12312578, ChEMBL:CHEMBL39604, ZINC:ZINC000014583981, FDASRS:553QH53YND, SureChEMBL:SCHEMBL7640520

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Chemical structure information

SMILES:
C=C1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3

InChI:
InChI=1S/C16H16N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,15,17H,1,7,9H2,2H3/t15-/m1/s1

InChIKey:
MVCNPXUMKZNDRO-OAHLLOKOSA-N

DeepSMILES:
C=CCNC)[C@H]C=C6)cccccc6cC%10)c[nH]5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C2c3cccc4[nH]cc(c34)CC2NC1

Scaffold Graph/Node level:
CC1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
CC1CCC2CC3CCC4CCCC(C2C1)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Indoloquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.219

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Chemical structure download