11-Hydroxy-1-Isomangostin
PubChem CID: 46880203
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| Compound Synonyms | 11-hydroxy-1-isomangostin, 164365-71-3, CHEMBL1080697, 2H,12H-Pyrano[2,3-a]xanthen-12-one, 3,4-dihydro-3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-buten-1-yl)-, 3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano(2,3-a)xanthen-12-one, 3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one, DTXSID701312190, BDBM50311740, FS-10652, 3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,7-dioxatetraphen-12-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04206, P19838 |
| Iupac Name | 3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHXWPTCZEWMDBD-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.948 |
| Compound Name | 11-Hydroxy-1-Isomangostin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.581276548387097 |
| Inchi | InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(C(C4)O)(C)C)O)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all