Torvoside H
PubChem CID: 70697829
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| Compound Synonyms | Torvoside H, CHEBI:66259, (25S)-26-O-(beta-D-glucopyranosyl)-6alpha,26-dihydroxy-5alpha-spirostan-3-one 6-O-[alpha-L-rhamnopyranosyl-(1->3)-beta-D-quinovopyranoside], (5alpha,6alpha,22R,25S)-6-{[6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-22-hydroxy-3-oxofurostan-26-yl beta-D-glucopyranoside, (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-6-hydroxy-7,9,13-trimethyl-6-((3S)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-16-one, (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one, (25S)-26-O-(beta-D-glucopyranosyl)-6alpha,26-dihydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-(1->3)-beta-D-quinovopyranoside), (5alpha,6alpha,22R,25S)-6-((6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-22-hydroxy-3-oxofurostan-26-yl beta-D-glucopyranoside, Q27134803, 438050-68-1 |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C45H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPXGNIHBGKCXMA-GXBWQGRMSA-N |
| Fcsp3 | 0.9777777777777776 |
| Logs | -3.276 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.362 |
| Compound Name | Torvoside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 903.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.681527800000006 |
| Inchi | InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20-,21+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients