Pharboside B
PubChem CID: 45269079
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| Compound Synonyms | pharboside B, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4S,5R,9S,10S,13S)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4S,5R,9S,10S,13S)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, CHEMBL560381, 1152595-57-7 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4S,5R,9S,10S,13S)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUMAVTPFEIQOKS-RXVOYGRLSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -3.688 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.371 |
| Compound Name | Pharboside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8724076000000007 |
| Inchi | InChI=1S/C26H40O8/c1-13-10-26-11-14(13)5-6-16(26)24(2)7-4-8-25(3,17(24)9-18(26)28)23(32)34-22-21(31)20(30)19(29)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22-,24-,25+,26-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients