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name Structure Reference Source Properties Activities Metabolism

tomatidine

AlkaPlorer ID: AK000066

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'S,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+/m0/s1

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InChIKey: XYNPYHXGMWJBLV-PUHUBZITSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Solanum lycopersicum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

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 39902.49 nM None
Homo sapiens A498 GI50 77803.66 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 39536.66 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 100000.0 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 100000.0 nM None
Homo sapiens HCC 2998 GI50 100000.0 nM None
Homo sapiens HCT-116 GI50 54827.7 nM None
Homo sapiens HCT-15 GI50 42657.95 nM None
Homo sapiens HL-60 GI50 51050.5 nM None
Homo sapiens HOP-62 GI50 18706.82 nM None
Homo sapiens HOP-92 GI50 52601.73 nM None
Homo sapiens Hs-578T GI50 46989.41 nM None
Homo sapiens HT-29 GI50 47863.01 nM None
Homo sapiens IGROV-1 GI50 71614.34 nM None
Homo sapiens K562 GI50 100000.0 nM None
Homo sapiens KM12 GI50 71779.43 nM None
Homo sapiens LOX IMVI GI50 45289.76 nM None
Homo sapiens M14 GI50 100000.0 nM None
Homo sapiens MCF7 GI50 100000.0 nM None
Homo sapiens MDA-MB-231 GI50 32210.69 nM None
Homo sapiens MDA-N GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 100000.0 nM None
Homo sapiens NCI/ADR-RES GI50 49203.95 nM None
Homo sapiens NCI-H226 GI50 100000.0 nM None
Homo sapiens NCI-H23 GI50 85506.67 nM None
Homo sapiens NCI-H322M GI50 75162.29 nM None
Homo sapiens NCI-H460 GI50 33419.5 nM None
Homo sapiens NCI-H522 GI50 59429.22 nM None
Homo sapiens OVCAR-3 GI50 54200.09 nM None
Homo sapiens OVCAR-4 GI50 35645.11 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 38815.04 nM None
Homo sapiens PC-3 GI50 100000.0 nM None
Homo sapiens RPMI-8226 GI50 100000.0 nM None
Homo sapiens SF-268 GI50 74816.95 nM None
Homo sapiens SF-295 GI50 55718.57 nM None
Homo sapiens SF-539 GI50 100000.0 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-5 GI50 90364.95 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM None
Homo sapiens SN12C GI50 100000.0 nM None
Homo sapiens SNB-19 GI50 100000.0 nM None
Homo sapiens SNB-75 GI50 57543.99 nM None
Homo sapiens SR GI50 22908.68 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 100000.0 nM None
Homo sapiens UACC-257 GI50 100000.0 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens UO-31 GI50 100000.0 nM None

Metabolism Information