2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 44259577
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| Compound Synonyms | Rhamnetin 3-galactoside, 62858-07-5, LMPK12112598 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))CC[C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHEWILLIAJUBQE-AJSGNWPESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.684 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.637 |
| Synonyms | rhamnetin 3-galactoside, rhamnetin-3-galactoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@H](C)OC, coc |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| 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 | -2.893652494117648 |
| Inchi | InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18?,19?,22-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3C(C([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)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 Euphorbia Hypericifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prostrata (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all