Isochinomin
PubChem CID: 75253041
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| Compound Synonyms | Isochinomin, 3-O-Methylisomangiferin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OCCOCCCC6O))O))O))ccOC))cccc6occcO)ccc6c%10=O))))O))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Mangifera indica (mango). Isochinomin is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O11 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c(C3CCCCO3)cccc12 |
| Inchi Key | VXVIYGXUCPLQBI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-O-Methylisomangiferin, Isochinomin, isochinomin |
| Substituent Name | Xanthone, Glycosyl compound, Chromone, C-glycosyl compound, Methoxyphenol, 1,2-diphenol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Ether, Dialkyl ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Isochinomin |
| Kingdom | Organic compounds |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| 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 |
| Inchi | InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C3=CC(=C(C=C3O2)O)O)C4C(C(C(C(O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172360818