Gibberellin A9
PubChem CID: 5281984
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| Compound Synonyms | Gibberellin A9, 427-77-0, SWC5WIK98K, UNII-SWC5WIK98K, CHEBI:29605, Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-, (1R,2R,5R,8R,9S,10R,11R)-11-Methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid, (1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, Gibbane-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)-, (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid, 1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid, 1H-7,9A-METHANOBENZ(A)AZULENE-1,10-DICARBOXYLIC ACID, DODECAHYDRO-4A-HYDROXY-1-METHYL-8-METHYLENE-, 1,4A-LACTONE, 4A.ALPHA.,4B.BETA.-GIBBANE-1.ALPHA.,10.BETA.-DICARBOXYLIC ACID, 4A-HYDROXY-1-METHYL-8-METHYLENE-, 1,4A-LACTONE, C19 skeleton, C19-GA skeleton, C19-GAs, (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadecane-9-carboxylic acid, (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.15,8.01,10.02,8)heptadecane-9-carboxylic acid, Dodecahydro-4a-hydroxy-1-methyl-8-methylene-1H-7,9a-methanobenz[a]azulene-1,10-dicarboxylic Acid 1,4a-Lactone, 4a-Hydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic Acid 1,4a-Lactone, Gibberellin A9, 4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene, gibbane-1,10-dicarboxylic Acid Deriv., GA9, closed lactone gibberellin skeleton, GA9, SCHEMBL3370009, Q27110172, 4AALPHA,4BBETA-GIBBANE-1ALPHA,10BETA-DICARBOXYLIC ACID, 4A-HYDROXY-1-METHYL-8-METHYLENE-, 1,4A-LACTONE |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHVYWTXXZIFXDT-YGNOGLJPSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.758 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.962 |
| Compound Name | Gibberellin A9 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1549118 |
| Inchi | InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all