Limocitrin
PubChem CID: 5489485
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| Compound Synonyms | Limocitrin, 489-33-8, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-4-one, Sedoflorigenin, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one, DTXSID80197629, gossypetin 3',8-dimethyl ether, 4',5,7-trihydroxy-3',8-dimethoxyflavonol, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 9CI, KBio1_001623, ST077108, SpecPlus_000583, DivK1c_006679, CHEMBL452488, SCHEMBL3688642, DTXCID90120120, CHEBI:168450, LMPK12113241, AKOS024284498, FS-7714, DA-64975, XL173020, HY-119539, Q63408800 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))coccOC))cO)ccc6c=O)c%10O))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of citrus fruit peels. Limocitrin is found in lemon and citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | IBXCKSUZOFKGSB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 9CI, 3',8-Dimethoxygossypetin, 4',5,7-Trihydroxy-3',8-dimethoxyflavonol, Gossypetin 3',8-dimethyl ether, Limocitrin, Sedoflorigenin, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 9ci, limocitrin |
| Substituent Name | Methoxyflavonoid skeleton, 3-hydroxyflavone, 8-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Hydroxyquinol derivative, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Limocitrin |
| Kingdom | Organic compounds |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavonols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lotus Corniculatus (Plant) Rel Props:Reference:ISBN:9788185042084