Idescarpin
PubChem CID: 21591971
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| Compound Synonyms | IDESCARPIN, (3-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, [3-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, CHEMBL2387741 |
|---|---|
| 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 |
| Iupac Name | [3-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 | LNCXAOPUEFHMOC-ZTWYEDEXSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.655 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.003 |
| Compound Name | Idescarpin |
| 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/c21-8-12-14(24)15(25)16(26)18(30-12)31-17-10(4-3-5-11(17)22)9-29-19(27)20(28)7-2-1-6-13(20)23/h2-5,7,12,14-16,18,21-22,24-26,28H,1,6,8-9H2/t12-,14-,15+,16-,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