Summary

IMPPAT Phytochemical identifier: IMPHY006313

Phytochemical name: Veratramine

Synonymous chemical names:
veratramine

External chemical identifiers:
CID:6070, ChEMBL:CHEMBL464724, ChEBI:9951, ZINC:ZINC000003875407, FDASRS:RK363YG315, SureChEMBL:SCHEMBL335680, MolPort-035-706-563

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Chemical structure information

SMILES:
C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

InChIKey:
MALFODICFSIXPO-KFKQDBFTSA-N

DeepSMILES:
C[C@@H]CN[C@H][C@@H]C6)O))[C@H]cccccc6C))C[C@H][C@H]5CC=C[C@]6C)CC[C@@H]C6)O))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Fluorenes

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Lysine alkaloids, Pseudoalkaloids

NP Classifier Class: Piperidine alkaloids, Steroidal alkaloids

NP-Likeness score: 2.544

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Chemical structure download