1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone
PubChem CID: 101193826
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| Compound Synonyms | 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone, CHEBI:178119, 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)-xanthone, 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one |
|---|---|
| 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%14CC=CC)C)))))O)))))CCC=C)C))O))))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the heartwood of Garcinia mangostana (mangosteen). 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-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 | 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(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 | OHGAQNFIUCKPAY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone, 1,6-Dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)-xanthone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-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)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC(C(=C)C)O)OC)O)OC)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