Summary

IMPPAT Phytochemical identifier: IMPHY000172

Phytochemical name: 25beta-Hydroxyverazine

Synonymous chemical names:
(20 r)-25 beta-hydroxyverazine, 25 beta hydroxyverazine

External chemical identifiers:
CID:10549683, ChEMBL:CHEMBL463129, ZINC:ZINC000039011218

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C2=NC[C@](CC2)(C)O)C)C)C1)C

InChI:
InChI=1S/C27H43NO2/c1-17(24-11-12-25(2,30)16-28-24)21-7-8-22-20-6-5-18-15-19(29)9-13-26(18,3)23(20)10-14-27(21,22)4/h5,17,19-23,29-30H,6-16H2,1-4H3/t17-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1

InChIKey:
YCTLKNVWQFQYLE-RRKPGTBZSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C=NC[C@]CC6))C)O)))))C))))))C))))))))C6))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: 2.736

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Chemical structure download