Summary

IMPPAT Phytochemical identifier: IMPHY001522

Phytochemical name: Veramiline

Synonymous chemical names:
(20s)(25s)-22,26-imino-cholesta-5,22(n)-dien-3 beta-ol (verazine,3)

External chemical identifiers:
CID:15559023, ChEMBL:CHEMBL463130, ZINC:ZINC000040391346

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Chemical structure information

SMILES:
C[C@H]1CC[C@H](NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey:
SWTXHUUBYZNDAJ-BXTYSGRPSA-N

DeepSMILES:
C[C@H]CC[C@H]NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=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=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Cholestane steroids, Steroidal alkaloids

NP-Likeness score: 2.898

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Chemical structure download