4a(2)a(2)-O-Acetylafzelin
PubChem CID: 44559524
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| Compound Synonyms | CHEMBL470048, 4a(2)a(2)-O-Acetylafzelin, DTXSID401315452, BDBM50242112, kaempferol-3-O-(3-O-acetyl-alpha-L-rhamnopyranoside) |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT109 |
| Xlogp | 1.8 |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APRVHMRKRPHQLM-NDUFOHEISA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.495 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.778 |
| Compound Name | 4a(2)a(2)-O-Acetylafzelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5619268941176476 |
| Inchi | InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3/t9-,17-,19+,21+,23-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all