3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 6326121
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C32H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTOZMGBYQVZFGJ-UOFAEZIGSA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.351 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.63 |
| Compound Name | 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 646.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.57067170434783 |
| Inchi | InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-22(37)30(28(44-29(17)20)15-6-8-16(33)9-7-15)46-32-26(41)24(39)27(14(4)43-32)45-31-25(40)23(38)21(36)13(3)42-31/h5-9,11,13-14,21,23-27,31-36,38-41H,10H2,1-4H3/t13-,14-,21+,23+,24-,25+,26+,27-,31-,32-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Davidii (Plant) Rel Props:Source_db:cmaup_ingredients