Mahkoside B
PubChem CID: 71456807
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| Compound Synonyms | Mahkoside B, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-(4-hydroxybenzoyl)-5-methoxyphenoxy)oxan-2-yl)methyl acetate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-hydroxybenzoyl)-5-methoxyphenoxy]oxan-2-yl]methyl acetate, CHEMBL2159666 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-hydroxybenzoyl)-5-methoxyphenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZOUTWVFWHDHBO-RECXWPGBSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.734 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.004 |
| Compound Name | Mahkoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.05271350909091 |
| Inchi | InChI=1S/C22H24O11/c1-10(23)31-9-16-19(27)20(28)21(29)22(33-16)32-15-8-13(30-2)7-14(25)17(15)18(26)11-3-5-12(24)6-4-11/h3-8,16,19-22,24-25,27-29H,9H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)C3=CC=C(C=C3)O)O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all