Kaempferol-7-rhamnoside
PubChem CID: 25079965
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| Compound Synonyms | Kaempferol 7-O-rhamnoside, 20196-89-8, Kaempferol-7-rhamnoside, Alpha-Rhamnoisorobin, kaempferol-7-o-alpha-l-rhamnoside, kaempferol-7-o-rhamnoside, 79YJI9GIF1, CHEMBL1289337, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, 4H-1-Benzopyran-4-one, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-, 4H-1-Benzopyran-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,5-dihydroxy-2-(4-hydroxyphenyl)-, UNII-79YJI9GIF1, Kaem-7-Rha, Kaempferol7-O-rhamnoside, .ALPHA.-RHAMNOISOROBIN, SCHEMBL571498, MASSBANK PR100941, MASSBANK PR100942, MASSBANK PR101008, KAMPFEROL-7-O-RHAMNOSIDE, DTXSID60174034, HY-N3431, BDBM50331857, AKOS032949016, MS-27706, KAEMPFEROL 7-.ALPHA.-L-RHAMNOSIDE, J427.598E, CS-0024215, KAEMPFEROL-7-O-.ALPHA.-L-RHAMNOSIDE, E88730, KAEMPFEROL 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE, Q27266794, 3,4',5-TRIHYDROXY-7-(.ALPHA.-L-RHAMNOPYRANOSYLOXY)FLAVONE, 3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-7-YL 6-DEOXY-.ALPHA.-L-MANNOPYRANOSIDE, 4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-, 7-(.ALPHA.-L-RHAMNOPYRANOSYLOXY)-3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)occc6=O))O))cccccc6))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42713 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQNOUCSPWAGQND-GKLNBGJFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.204 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.166 |
| Synonyms | kaempferol 7-rhamnoside, kaempferol-7-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol-7-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.107897683870968 |
| Inchi | InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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