1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone
PubChem CID: 101193828
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone, CHEBI:175623, 1-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-8-(3-methylbut-2-enyl)-xanthone, 1-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccocccOC))ccc6c=O)c%10cc%14CCC=C)C))O))))O)))))CC=CC)C)))))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the heartwood of Garcinia mangostana (mangosteen). 1-Hydroxy-3,6,7-trimethoxy-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 | 730.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | ZIXGZQVFRYTLJJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Hydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone, 1-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-8-(3-methylbut-2-enyl)-xanthone |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone |
| Kingdom | Organic compounds |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| 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/C26H30O7/c1-13(2)8-9-15-22-19(12-21(31-6)26(15)32-7)33-20-11-18(30-5)16(10-17(27)14(3)4)24(28)23(20)25(22)29/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 |
| Smiles | CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=CC(=C(C(=C3C2=O)O)CC(C(=C)C)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