7-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID: 44575350
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| Compound Synonyms | CHEMBL504601 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| 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-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPFFEQMPQWBGLC-CAMRQUDDSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.729 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.245 |
| Compound Name | 7-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3396091076923136 |
| Inchi | InChI=1S/C33H40O19/c1-11-21(37)23(39)26(42)30(46-11)50-29-25(41)22(38)19(10-34)49-33(29)52-32-28(44)24(40)27(43)31(51-32)47-14-7-15(35)20-16(36)9-17(48-18(20)8-14)12-3-5-13(45-2)6-4-12/h3-9,11,19,21-35,37-44H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@@H](O3)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)OC)O)O)O)O)CO)O)O)O)O)O |
| 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