Hibifolin
PubChem CID: 5490334
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hibifolin, 55366-56-8, Gossypetin-8-glucuronide, JR6MS62GTB, (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl, DTXSID00203913, (2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, C21H18O14, Hibifolin (Standard), UNII-JR6MS62GTB, CHEMBL1822703, HY-N7368R, DTXCID30126404, HY-N7368, AKOS040760448, AC-34531, DA-74155, MS-29172, XG161778, CS-0113910, GOSSYPETIN 8-O-.BETA.-D-GLUCURONIDE, E87148, Q15410995, 2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl ?-D-glucopyranosiduronic acid, Gossypetin 8-O-?-D-glucuronide, Hib ifolin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O14 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHVMAMXQPVHXTJ-ORYXKJSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.233 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.352 |
| Synonyms | hibifolin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Hibifolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.07 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 494.4 |
| 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 | -2.771423914285714 |
| Inchi | InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)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
FOUND_INto/from Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Reference:ISBN:9770972795006