Gibberellin A63
PubChem CID: 14160552
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| Compound Synonyms | Gibberellin A63, GA63, CHEBI:142004, (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, 2beta,9beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid, (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.15,8.01,10.02,8)heptadecane-9-carboxylic acid, (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid, (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo(a)azulene-10-carboxylic acid, (1S,2S,4aR,4bR,7R,9R,9aR,10S,10aR)-2,9-dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo(a)azulene-10-carboxylic acid, DTXSID401108576, Gibbane-1,10-dicarboxylic acid, 2,4a,9-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1I+/-,2I(2),4aI+/-,4bI(2),9I(2),10I(2))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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@]5C[C@H]C=C)[C@H]5O)))CC6))))))CC[C@@H][C@@]6C)C=O)O7)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-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 | 0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 |
| Inchi Key | RLZBXKKKLIYURW-ZUJRJSPDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (1S,2S,4AR,4BR,7R,9R,9ar,10S,10ar)-2,9-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid, GA63, (1S,2S,4AR,4BR,7R,9R,9ar,10S,10ar)-2,9-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate, Gibberellin A63, gibberellin a63 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC, CO |
| Compound Name | Gibberellin A63 |
| Kingdom | Organic compounds |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1 |
| Smiles | C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)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 Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729