(2R,3S,4R,5R,6S)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44429873
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL233297 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAYKAIAESJROGN-JJFAMHGWSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.497 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.9 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1037914000000013 |
| Inchi | InChI=1S/C26H34O11/c1-33-19-9-14(4-5-17(19)29)25-16(10-27)15(12-35-25)7-13-3-6-18(20(8-13)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all