1-Isomangostin Hydrate
PubChem CID: 13873659
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| Compound Synonyms | 1-Isomangostin Hydrate, 26063-95-6, 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one, CHEMBL1782247, 3,4-Dihydro-5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2H,12H-pyrano[2,3-a]xanthen-12-one, T5J4RAB3HH, CHEMBL1789657, SCHEMBL17057012, DTXSID701107177, BDBM50346342, FS-9671, B0005-189871, 10-methoxy-2,2-dimethyl-11-(3-methyl-3-oxidanyl-butyl)-5,9-bis(oxidanyl)-3,4-dihydropyrano(2,3-a)xanthen-12-one, 2H,12H-Pyrano[2,3-a]xanthen-12-one, 3,4-dihydro-5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-, 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one, 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydro-1,7-dioxatetraphen-12-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 | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccO)cccc6CCCO)C)C)))))c=O)cco6)cccc6OCC)C)CC6))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC3CCCOC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)OCCC3 |
| Inchi Key | QEERGWNVXZILOR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 1-Isomangostin hydric acid, 1-isomangostin hydrate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | 1-Isomangostin Hydrate |
| Kingdom | Organic compounds |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3 |
| Smiles | CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C(=C(C(=C4)O)OC)CCC(C)(C)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:9788172362300