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tomatidine

AlkaPlorer ID: AK000069

Synonym: '', 'Soladulcidine', '5alpha,25D-Solasodan-3b-ol', '(3beta,5alpha,22beta,25S)-spirosolan-3-ol', 'Megacarpidin', 'Tomatidine', 'Megacarpidine', 'Tomatidin', '5alpha-tomatidan-3beta-ol'

IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Structure

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

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InChI: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

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InChIKey: XYNPYHXGMWJBLV-MFRNJXNGSA-N

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Properties Information

Molecule Weight: 415.66200000000026

TPSA？: 41.49

MolLogP？: 5.366800000000006

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 31550.05 nM None
Homo sapiens A498 GI50 68706.84 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 33573.76 nM None
Homo sapiens BT-549 GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 100000.0 nM None
Homo sapiens CCRF-CEM GI50 100000.0 nM None
Homo sapiens COLO 205 GI50 57147.86 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 100000.0 nM None
Homo sapiens HCC 2998 GI50 37239.17 nM None
Homo sapiens HCT-116 GI50 45498.81 nM None
Homo sapiens HCT-15 GI50 36897.76 nM None
Homo sapiens HL-60 GI50 21627.19 nM None
Homo sapiens HOP-62 GI50 64416.93 nM None
Homo sapiens HOP-92 GI50 93540.57 nM None
Homo sapiens Hs-578T GI50 46025.66 nM None
Homo sapiens HT-29 GI50 57411.65 nM None
Homo sapiens IGROV-1 GI50 90157.11 nM None
Homo sapiens K562 GI50 63095.73 nM None
Homo sapiens KM12 GI50 27289.78 nM None
Homo sapiens LOX IMVI GI50 32658.78 nM None
Homo sapiens M14 GI50 65162.84 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MCF7 GI50 51522.86 nM None
Homo sapiens MDA-MB-231 GI50 38106.58 nM None
Homo sapiens MDA-MB-435 GI50 100000.0 nM None
Homo sapiens MDA-N GI50 35974.93 nM None
Homo sapiens MOLT-4 GI50 100000.0 nM None
Homo sapiens NCI/ADR-RES GI50 30760.97 nM None
Homo sapiens NCI-H226 GI50 100000.0 nM None
Homo sapiens NCI-H23 GI50 77268.06 nM None
Homo sapiens NCI-H322M GI50 60813.5 nM None
Homo sapiens NCI-H460 GI50 54325.03 nM None
Homo sapiens NCI-H522 GI50 100000.0 nM None
Homo sapiens OVCAR-3 GI50 61659.5 nM None
Homo sapiens OVCAR-4 GI50 26791.68 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 21478.3 nM None
Homo sapiens PC-3 GI50 82413.81 nM None
Homo sapiens RPMI-8226 GI50 31188.9 nM None
Homo sapiens RXF 393 GI50 100000.0 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 35481.34 nM None
Homo sapiens SF-539 GI50 25292.98 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-28 GI50 100000.0 nM None
Homo sapiens SK-MEL-5 GI50 42072.66 nM None
Homo sapiens SK-OV-3 GI50 27352.69 nM None
Homo sapiens SN12C GI50 55462.57 nM None
Homo sapiens SNB-19 GI50 30619.63 nM None
Homo sapiens SNB-75 GI50 61944.11 nM None
Homo sapiens SR GI50 35481.34 nM None
Homo sapiens SW-620 GI50 88920.11 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 35318.32 nM None
Homo sapiens U-251 GI50 61235.04 nM None
Homo sapiens UACC-257 GI50 100000.0 nM None
Homo sapiens UACC-62 GI50 57279.6 nM None
Homo sapiens UO-31 GI50 42266.86 nM None
Staphylococcus aureus Staphylococcus aureus FICI 1.0 None 10.1016/j.ejmech.2013.11.019
Staphylococcus aureus Staphylococcus aureus MIC 8.0 ug.mL-1 10.1016/j.ejmech.2013.11.019
Staphylococcus aureus Staphylococcus aureus MIC 64.0 ug.mL-1 10.1016/j.ejmech.2013.11.019

Metabolism Information