Poliothyrsin
PubChem CID: 44577174
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| Compound Synonyms | poliothyrsin, (5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid, (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, (5-Hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate, CHEMBL467958, 155545-02-1 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P35354 |
| Iupac Name | [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C20H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CONBSDUUQADCJD-QZFWYPLZSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.647 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.021 |
| Compound Name | Poliothyrsin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6847120064516132 |
| Inchi | InChI=1S/C20H24O11/c21-8-13-15(24)16(25)17(26)18(31-13)30-12-5-4-11(22)7-10(12)9-29-19(27)20(28)6-2-1-3-14(20)23/h2,4-7,13,15-18,21-22,24-26,28H,1,3,8-9H2/t13-,15-,16+,17-,18-,20?/m1/s1 |
| Smiles | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Idesia Polycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all