Mahkoside A
PubChem CID: 71451475
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| Compound Synonyms | Mahkoside A, (2-hydroxy-4-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-(4-hydroxyphenyl)methanone, [2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone, CHEMBL2159665 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., Q194T1 |
| Iupac Name | [2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCZPALDWQFYTCU-LWUBGYQZSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.783 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.325 |
| Compound Name | Mahkoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7745932000000004 |
| Inchi | InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20-/m1/s1 |
| Smiles | COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all