Pharboside E
PubChem CID: 45271592
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| Compound Synonyms | pharboside E, (1R,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,14-trihydroxy-5,9-dimethyl-14-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)tetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid, (1R,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,14-trihydroxy-5,9-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, CHEMBL550510, 1152595-65-7 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,14-trihydroxy-5,9-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INOGPOMWKUDGDF-QULNEBCUSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -2.378 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.253 |
| Compound Name | Pharboside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4784882000000006 |
| Inchi | InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(33)34)19(23)18(31)20(32)25-8-12(4-5-14(23)25)26(35,10-25)11-36-21-17(30)16(29)15(28)13(9-27)37-21/h12-21,27-32,35H,3-11H2,1-2H3,(H,33,34)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21+,23-,24+,25+,26+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@@](C4)(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)(C)C(=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