Gibberellin A24
PubChem CID: 443454
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| Compound Synonyms | Gibberellin A24, 19427-32-8, gibberellin 24, CHEBI:32906, GA24, 4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid, (1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylenedodecahydro-1H-7,9a-methanobenzo[a]azulene-1,10-dicarboxylic acid, (1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid, (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo(10.2.1.0(1,9).0(3,8))pentadecane-2,4-dicarboxylic acid, (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo(10.2.1.01,9.03,8)pentadecane-2,4-dicarboxylic acid, (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid, (1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo(a)azulene-1,10-dicarboxylic acid, SCHEMBL20604588, DTXSID90941155, LMPR0104170018, Q27104245 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | O=C[C@@]CCC[C@@][C@H]6[C@@H][C@][C@H]9CC[C@H]C6)C=C)C7)))))))C=O)O))))C)C=O)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCCC1C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQRSSHFHXYSOMF-CXXOJBQZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.471 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.756 |
| Synonyms | gibberellin ga24 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=O |
| Compound Name | Gibberellin A24 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2577226 |
| Inchi | InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9788185042145