Garcimangosone A
PubChem CID: 10874207
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| Compound Synonyms | Garcimangosone A, 11,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-2,6,17-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5(10),8,11,15,19,21-octaen-13-one, 5,12-dihydroxy-2,2,9,9-tetramethyl-14-(3-methylbut-2-en-1-yl)-9,13-dihydro-2H-1,6,8-trioxapentacen-13-one, 11,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-2,6,17-trioxapentacyclo(12.8.0.03,12.05,10.016,21)docosa-1(14),3,5(10),8,11,15,19,21-octaen-13-one, SCHEMBL17056910, CHEBI:185604, 356055-65-7 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Description | Constituent of the dried fruit hulls of Garcinia mangostana (mangosteen). Garcimangosone A is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-2,6,17-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5(10),8,11,15,19,21-octaen-13-one |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Xlogp | 6.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C28H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSITWAPGVBPANU-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.926 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.593 |
| Substituent Name | 8-prenylated xanthone, Pyranoxanthone, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Garcimangosone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.353567082352942 |
| Inchi | InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-28(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1C(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)O)C=CC(O2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients