1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone
PubChem CID: 101193829
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| Compound Synonyms | 1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-6,7-dimethoxy-8-(3-methylbut-2-enyl)-xanthone, 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccocccO)ccc6c=O)c%10cc%14OC)))CC=CC)C))))))))O))CCC=C)C))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the heartwood of Garcinia mangostana (mangosteen). 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-6,7-dimethoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | WLIFKNBFUXEMLY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1,3-Dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone, 1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-6,7-dimethoxy-8-(3-methylbut-2-enyl)-xanthone |
| Substituent Name | 8-prenylated xanthone, 2-prenylated xanthone, Chromone, Resorcinol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone |
| Kingdom | Organic compounds |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| 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 |
| Inchi | InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 |
| Smiles | CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=C(C2=O)C(=C(C(=C3)O)CC(C(=C)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Reference:ISBN:9788172363178