Myricetin 3'-rhamnoside
PubChem CID: 56843093
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| Compound Synonyms | Myricetin 3'-rhamnoside, Myricetin-3-O-rhamnoside, 38537-01-8, DTXSID40191865, 4H-1-Benzopyran-4-one, 2-(3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-4,5-dihydroxyphenyl)-3,5,7-trihydroxy-, 2-(3,4-dihydroxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)-3,5,7-trihydroxychromen-4-one, 2-(3,4-dihydroxy-5-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)-3,5,7-trihydroxychromen-4-one, 2-[3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one, 2-[3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one, DTXCID80114356 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O))cccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 |
| Inchi Key | KPKDFSLIRPVPJF-YDOQJWOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | myricetin-3-o-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Myricetin 3'-rhamnoside |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| 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 |
| Inchi | InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)33-12-3-7(2-10(24)15(12)26)20-18(29)16(27)13-9(23)4-8(22)5-11(13)32-20/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O |
| 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 Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Choerospondias Axillaris (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Diploknema Butyracea (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Ludwigia Adscendens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Rhus Mysorensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788185042114