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 |
|---|---|
| Topological Polar Surface Area | 338.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C50H81NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYMOGFTUZUEFHY-SIUCFGLGSA-N |
| Fcsp3 | 0.96 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Dehydrotomatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1031.53 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1031.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1032.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients