Garcimangosone C
PubChem CID: 10916629
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| Compound Synonyms | Garcimangosone C, 2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one, CHEBI:169234, 3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of the dried fruit hulls of Garcinia mangostana (mangosteen). Garcimangosone C is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPNBQMUAQMFCCW-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -2.904 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.444 |
| Substituent Name | 2-prenylated xanthone, Pyranoxanthone, 2,2-dimethyl-1-benzopyran, Chromone, Resorcinol, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Garcimangosone C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.710048933333335 |
| Inchi | InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C3O)OC(C(C4)O)(C)C)O)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