Myricetin 3-rhamnoside
PubChem CID: 5352000
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| Compound Synonyms | Myricetin 3-rhamnoside, MLS000737865, Rhamnoside,myricetin-3, Myricetin 3-O-L-rhamnoside, SMR000528196, 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, Myricitrin (8CI), CHEMBL1599224, SCHEMBL13240936, SCHEMBL22788153, cid_5352000, DTXSID60864807, DCYOADKBABEMIQ-UHFFFAOYSA-N, Myricetin-3-O-alpha-L-rhamnoside, BDBM115130, HMS2269N23, HMS3332B17, HMS3651A20, Myricetin 3-O-.alpha.-L-rhamnoside, NCI60_001649, DB-044353, Flavone,3',4',5,5',7-hexahydroxy-,3-rhamnoside, 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside, 3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromone, 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one |
|---|---|
| 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 | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))OCOCC)CCC6O))O))O)))))))cccO)ccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Description | Myricitrin is a chemical compound. It can be isolated from the root bark of Myrica cerifera (Bayberry, a small tree native to North America). Myricetin 3-rhamnoside is found in many foods, some of which are common grape, black walnut, highbush blueberry, and lentils. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, Q9XUB2, Q9F4F7, O97447, Q9Y468, P10253, G5EF15, P06746, O75164, Q96KQ7, Q9UNA4, P39748, Q9Y253, Q9UBT6, P07378, O94925, Q13526, Q9NUW8, P53350 |
| Iupac Name | 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT51, NPT864, NPT60, NPT59 |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCYOADKBABEMIQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.962 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.909 |
| Synonyms | Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside, Myricetin 3-O-alpha-L-rhamnopyranoside, Myricetin 3-O-alpha-L-rhamnoside, Myricetin 3-O-L-rhamnoside, Myricetin 3-O-rhamnoside, Myricetin 3-rhamnoside, Myricetin-3-O-alpha-L-rhamnoside, Myricetol 3-rhamnoside, Myricetrin, Myricitrin, Myricitrin (8ci), Myricitrine, Myricitroside, Rhamnoside,myricetin-3, myricetin-3-o-l-rhamnoside, myricetin-3-rhamnoside |
| Substituent Name | Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyrogallol derivative, Benzenetriol, Resorcinol, 1,2-diphenol, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC(C)OC, coc |
| Compound Name | Myricetin 3-rhamnoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.8358376787878794 |
| Inchi | InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)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 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Diploknema Butyracea (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
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FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Memecylon Malabaricum (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
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FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788172363130 - 14. Outgoing r'ship
FOUND_INto/from Nekemias Grossedentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:ISBN:9788172362461 - 16. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 17. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
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