Mangostenone B
PubChem CID: 21672078
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| Compound Synonyms | Mangostenone B, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one, SCHEMBL2045627, CHEBI:172692, 437711-45-0 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Description | Constituent of the green fruit hulls of Garcinia mangostana (mangosteen). Mangostenone B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTTYZRNOKDZJRY-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.218 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.203 |
| Synonyms | Mangostenone B |
| Compound Name | Mangostenone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.403866282352942 |
| Inchi | InChI=1S/C28H30O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9,11,13,29-30H,8,10,12H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3CCC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)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 Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients