afzelechin-3-O-alpha-Lrhamnopyranoside
PubChem CID: 44584170
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| Compound Synonyms | CHEMBL517149, BDBM50269600, afzelechin-3-O-alpha-Lrhamnopyranoside |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | 0.7 |
| Molecular Formula | C21H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQJLTDFIOMWZDE-QUYVSAIISA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.489 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.399 |
| Compound Name | afzelechin-3-O-alpha-Lrhamnopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9729668000000005 |
| Inchi | InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all