Garcimangosone B
PubChem CID: 11143989
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| Compound Synonyms | Garcimangosone B, 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-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, 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-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, 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-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, 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-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, SCHEMBL3930516, CHEBI:192301, 356055-66-8 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of the dry fruit hulls of Garcinia mangostana (mangosteen). Garcimangosone B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-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 |
| Class | Benzopyrans |
| Xlogp | 5.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C24H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPEKAHVOTOEHJF-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.237 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.781 |
| Synonyms | Garcimangosone B |
| Substituent Name | Pyranoxanthone, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Garcimangosone B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.167123333333334 |
| Inchi | InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3 |
| Smiles | CC1(CCC2=C3C(=CC(=C2O1)OC)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)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 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