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Verazine

AlkaPlorer ID: AK016656

Synonym: '', 'Epi-verazine'

IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Structure

SMILES: C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1

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InChI: InChI=1S/C27H43NO/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/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18+,20-,21-,22+,23-,24-,26-,27+/m0/s1

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InChIKey: VRBNGKPRTHBEIQ-RWWNDWOOSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Eclipta alba Eclipta Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 397.6470000000003

TPSA？: 32.59

MolLogP？: 6.433300000000008

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans MIC 12.5 ug.mL-1 10.1021/np970561c
Homo sapiens Daoy Activity 79.45 % 10.1016/j.bmc.2021.116166
Homo sapiens Smoothened homolog Activity 53.18 % 10.1016/j.bmc.2021.116166
Homo sapiens Smoothened homolog Activity nan None 10.1016/j.bmc.2021.116166
Mus musculus M109 IC50 nan None 10.1021/np970561c
Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 0.69 ug ml-1 10.1021/np970561c
Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 0.88 ug ml-1 10.1021/np970561c
Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 1.12 ug ml-1 10.1021/np970561c
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 6.25 ug.mL-1 10.1021/np970561c
None Unchecked IC50 3260.0 nM 10.1016/j.bmc.2021.116166

Metabolism Information