(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 90682209
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| Compound Synonyms | CHEMBL3290506 |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P05067 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C31H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPNHBACLDIPKCT-MIKONVCNSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.97 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.144 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.089148678260869 |
| Inchi | InChI=1S/C31H40O15/c32-9-17(5-15-1-3-19-21(7-15)43-13-41-19)18(6-16-2-4-20-22(8-16)44-14-42-20)11-39-31-29(38)27(36)26(35)24(46-31)12-40-30-28(37)25(34)23(10-33)45-30/h1-4,7-8,17-18,23-38H,5-6,9-14H2/t17-,18-,23-,24+,25-,26+,27-,28+,29+,30+,31+/m0/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all