Gibberellin A61
PubChem CID: 14605550
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| Compound Synonyms | Gibberellin A61, GA61, ga-61, 81826-98-4, CHEBI:142002, DTXSID001111262, (1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid, (1R,4R,4aR,4bR,7R,9aR,10S,10aR)-4-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, (1R,4R,4aR,4bR,7R,9aR,10S,10aR)-4-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, 4beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid, Gibbane-1,10-dicarboxylic acid, 4,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1I+/-,4I(2),4aI+/-,4bI(2),10I(2))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | OC=O)[C@H][C@H][C@@][C@H][C@@]5CC=C)[C@@H]C5)CC7)))))))OC=O)[C@]5C)CC[C@H]7O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O5 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 |
| Inchi Key | JKQCGVABHHQYKQ-YZVDRFENSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (1R,4R,4AR,4BR,7R,9ar,10S,10ar)-4-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, GA61, (1R,4R,4AR,4BR,7R,9ar,10S,10ar)-4-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate, Gibberellin A61, gibberellin a61 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO, COC(C)=O |
| Compound Name | Gibberellin A61 |
| Kingdom | Organic compounds |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | C19-gibberellin 6-carboxylic acids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729