Mangostenone A
PubChem CID: 509267
Connections displayed (default: 10).
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| Compound Synonyms | Mangostenone A, 10,15-dihydroxy-7,7,19,19-tetramethyl-11-(3-methylbut-2-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),17-octaen-13-one, 3H,7H,11H-Dipyrano[3,2-b:3',2'-h]xanthen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-2-butenyl)-, 5,8-Dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-but-2-enyl)-3H,11H-4,12,14-trioxa-benzo[a]naphthacen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methylbut-2-en-1-yl)-3H,7H,11H-dipyrano[3,2-b:3',2'-h]xanthen-7-one, 10,15-dihydroxy-7,7,19,19-tetramethyl-11-(3-methylbut-2-enyl)-2,8,20-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,5,9,11,14,16(21),17-octaen-13-one, 3H,7H,11H-Dipyrano(3,2-b:3',2'-h)xanthen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-2-butenyl)-, 5,8-Dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-but-2-enyl)-3H,11H-4,12,14-trioxa-benzo(a)naphthacen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methylbut-2-en-1-yl)-3H,7H,11H-dipyrano(3,2-b:3',2'-h)xanthen-7-one, SCHEMBL2051547, 437711-44-9 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,15-dihydroxy-7,7,19,19-tetramethyl-11-(3-methylbut-2-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),17-octaen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C28H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXCXOSIXGSUDDV-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.446 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.216 |
| Compound Name | Mangostenone A |
| 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)32-25(20)17-10-12-28(5,6)34-26(17)23(16)30/h7,9-13,29-30H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C2=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 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