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Dehydrotomatine

PubChem CID: 122391230

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Compound Synonyms Dehydrotomatine, dehydrotomatin, 157604-98-3, beta-D-Galactopyranoside, (3beta,22beta,25S)-spirosol-5-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-, 5,6-dehydrotomatine, CHEBI:131494, DTXSID001317151, HY-N7001, AKOS040740763, DA-72641, CS-0101497, (3beta,25S)-spirosol-5-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
Prediction Swissadme 0.0
Topological Polar Surface Area 338.0
Hydrogen Bond Donor Count 13.0
Inchi Key BYMOGFTUZUEFHY-SIUCFGLGSA-N
Fcsp3 0.96
Rotatable Bond Count 11.0
Heavy Atom Count 72.0
Compound Name Dehydrotomatine
Prediction Hob Swissadme 0.0
Exact Mass 1031.53
Formal Charge 0.0
Monoisotopic Mass 1031.53
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1032.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.587440800000005
Inchi InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
Smiles C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
Xlogp -1.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C50H81NO21

  • 1. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
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