Kaempferol-3-O-(2,3-Di-O-Acetyl-Alpha-L-Rhamnopyranoside)
PubChem CID: 11203112
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| Compound Synonyms | CHEMBL469851, kaempferol-3-O-(2,3-di-O-acetyl-alpha-L-rhamnopyranoside), [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate, ((2S,3R,4R,5S,6S)-3-acetyloxy-2-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-5-hydroxy-6-methyloxan-4-yl) acetate, KARP CPD, SCHEMBL572336, BDBM50242096 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CC=O)O[C@H][C@@H]O[C@H][C@@H][C@H]6OC=O)C))))O))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT109 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHCRVKVXJRBQJR-YPDHAKIYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.32 |
| Logs | -4.704 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.01 |
| Synonyms | kaempferol-3,7-di-o-rhamnopyranoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol-3-O-(2,3-Di-O-Acetyl-Alpha-L-Rhamnopyranoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 516.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.021421000000001 |
| Inchi | InChI=1S/C25H24O12/c1-10-19(31)22(34-11(2)26)24(35-12(3)27)25(33-10)37-23-20(32)18-16(30)8-15(29)9-17(18)36-21(23)13-4-6-14(28)7-5-13/h4-10,19,22,24-25,28-31H,1-3H3/t10-,19-,22+,24+,25-/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)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 Cinnamomum Tamala (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Spectabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all