Summary

IMPPAT Phytochemical identifier: IMPHY000102

Phytochemical name: 4beta-Hydroxyverazine

Synonymous chemical names:
4 beta-hydroxy verazine

External chemical identifiers:
CID:10597860, ChEMBL:CHEMBL517301, ZINC:ZINC000039063796

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Chemical structure information

SMILES:
C[C@H]1CCC(=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]([C@@H]2O)O)C

InChI:
InChI=1S/C27H43NO2/c1-16-5-10-23(28-15-16)17(2)19-8-9-20-18-6-7-22-25(30)24(29)12-14-27(22,4)21(18)11-13-26(19,20)3/h7,16-21,24-25,29-30H,5-6,8-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24-,25+,26+,27+/m0/s1

InChIKey:
BLVNKXGGFFUMSS-CGYGGFEXSA-N

DeepSMILES:
C[C@H]CCC=NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)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: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.922

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Chemical structure download