5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
PubChem CID: 5318763
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| Compound Synonyms | CHEMBL515798, KAEMPFEROL-3-O-RHAMNOSIDE, SCHEMBL15917403, kaempferol-O3-alpha-rhamnopyranoside, BDBM50339150, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-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 | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO)ccc6c=O)c%10O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| 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 | P16083 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT366 |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOSLMHZOJATCCP-QBWVUYDZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.994 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.586 |
| Synonyms | kaempferol-3-o-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one |
| 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(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/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)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
FOUND_INto/from Ageratina Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anisopappus Pinnatifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Caralluma Stalagmifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9788187748090 - 6. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Euthamia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ficus Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rhus Mysorensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Reference:ISBN:9788185042145 - 14. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042138