4''-O-beta-D-glucosyl-9-O-(6''''-deoxysaccharosyl)olivil
PubChem CID: 21591949
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| Compound Synonyms | CHEMBL501388, BDBM50260210, 4''-O-beta-D-glucosyl-9-O-(6'' ''-deoxysaccharosyl)olivil |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Uniprot Id | P25099, P30542, P30543 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT216 |
| Xlogp | -3.9 |
| Molecular Formula | C38H54O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVEGRZMDXHGAHQ-ZBBDYMFJSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.092 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.931 |
| Compound Name | 4''-O-beta-D-glucosyl-9-O-(6''''-deoxysaccharosyl)olivil |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 862.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 862.311 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 862.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8245336000000034 |
| Inchi | InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2COC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)O)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all