7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID: 44575351
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| Compound Synonyms | CHEMBL448038 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | P12527 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C35H44O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAVSWEXXVXXTSA-VLTOYACXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.119 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.449 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.258 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 736.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.45545630769231 |
| Inchi | InChI=1S/C35H44O17/c1-13-14(2)47-33(30(43)25(13)38)46-12-23-27(40)29(42)32(52-34-31(44)28(41)26(39)15(3)48-34)35(51-23)49-18-9-19(36)24-20(37)11-21(50-22(24)10-18)16-5-7-17(45-4)8-6-16/h5-11,13-15,23,25-36,38-44H,12H2,1-4H3/t13-,14-,15-,23+,25+,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+/m0/s1 |
| Smiles | C[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all