Floralginsenoside Tb
PubChem CID: 46224642
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| Compound Synonyms | Floralginsenoside Tb, (2S,3R,4S,5S,6R)-2-((2S)-5,5-dimethoxy-2-((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2S)-5,5-dimethoxy-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL583832, 1207640-61-6 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S)-5,5-dimethoxy-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C35H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIUFBGKZPHXTFG-SMVHEGPUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.391 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.368 |
| Compound Name | Floralginsenoside Tb |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 658.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.918594000000004 |
| Inchi | InChI=1S/C35H62O11/c1-31(2)23(39)10-12-32(3)22-15-19(37)25-18(9-13-33(25,4)34(22,5)16-20(38)29(31)32)35(6,14-11-24(43-7)44-8)46-30-28(42)27(41)26(40)21(17-36)45-30/h18-30,36-42H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,25-,26+,27-,28+,29-,30-,32+,33+,34+,35-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC(OC)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all