Sec-O-Glucosylha Maudol
PubChem CID: 70688523
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| Compound Synonyms | Sec-O-Glucosylha Maudol, CHEMBL2059295 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C21H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVUPQEXKTXSMKX-IWUPOPMTSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Sec-O-Glucosylha Maudol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4351694774193553 |
| Inchi | InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients