[(3R,4S,5R)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-3-yl]methyl acetate
PubChem CID: 25067894
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| Compound Synonyms | CHEMBL1929025, BDBM50359309 |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P11387, P11388 |
| Iupac Name | [(3R,4S,5R)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT143, NPT1044 |
| Xlogp | -0.2 |
| Molecular Formula | C28H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOUMRQRJVFZBHB-BEAAOXLFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.05 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.704 |
| Compound Name | [(3R,4S,5R)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 606.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8564534372093036 |
| Inchi | InChI=1S/C28H30O15/c1-11-19(32)21(34)22(35)26(40-11)41-15-7-16(31)18-17(8-15)42-23(13-3-5-14(30)6-4-13)24(20(18)33)43-27-25(36)28(37,10-39-27)9-38-12(2)29/h3-8,11,19,21-22,25-27,30-32,34-37H,9-10H2,1-2H3/t11-,19-,21+,22+,25+,26-,27+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@@](CO4)(COC(=O)C)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all