Citromitin
PubChem CID: 12303287
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| Compound Synonyms | Citromitin, 5,6,7,8,3',4'-Hexamethoxyflavanone, SCHEMBL16894619, CHEBI:175995, LTRBUBSPQISFFL-UHFFFAOYSA-N, 3',4',5,6,7,8-hexamethoxyflavanone, 2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxychroman-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-5,6,7,8-tetramethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6OC))))CCC=O)ccO6)cOC))ccc6OC)))OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Citrus species (Dancy tangerine). Isolated from Xinhui citrus peel. Citromitin is found in citrus. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O8 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTRBUBSPQISFFL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.26 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.659 |
| Synonyms | 3',4',5,6,7,8-Hexamethoxyflavanone, Citromitin, citromitin |
| Substituent Name | 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, 5-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Flavanone, Flavan, Chromone, O-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Benzopyran, Chromane, Hydroxyquinol derivative, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | Citromitin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.911479896551725 |
| Inchi | InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3 |
| Smiles | COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Mitis (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all