Kaempferol-3-O-(2,3,4-Tri-O-Acetyl-Alpha-L-Rhamnopyranoside)
PubChem CID: 11364979
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| Compound Synonyms | 3Ac-SL0101, CHEMBL519761, kaempferol-3-O-(2,3,4-tri-O-acetyl-alpha-L-rhamnopyranoside), KTARP cpd, SCHEMBL571210, OFWDHNGVKNRLFY-LHZKXVGGSA-N, GLXC-25440, BDBM50242097, (2S,3R,4R,5S,6S)-2-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triyl triacetate |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT109, NPT110 |
| Xlogp | 2.9 |
| Molecular Formula | C27H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFWDHNGVKNRLFY-LHZKXVGGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.859 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.07 |
| Compound Name | Kaempferol-3-O-(2,3,4-Tri-O-Acetyl-Alpha-L-Rhamnopyranoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4914504000000015 |
| Inchi | InChI=1S/C27H26O13/c1-11-22(36-12(2)28)25(37-13(3)29)26(38-14(4)30)27(35-11)40-24-21(34)20-18(33)9-17(32)10-19(20)39-23(24)15-5-7-16(31)8-6-15/h5-11,22,25-27,31-33H,1-4H3/t11-,22-,25+,26+,27-/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)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all