Gibberellin A13
PubChem CID: 10883375
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gibberellin A13, 2922-24-9, GA13, CHEBI:72598, (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid, (1alpha,2beta,4aalpha,4bbeta,10beta)-2-hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid, (1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid, (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo(10.2.1.01,9.03,8)pentadecane-2,4,8-tricarboxylic acid, (1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo(a)azulene-1,4a,10-tricarboxylic acid, (1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo(a)azulene-1,4a,10-tricarboxylic acid, (1alpha,2beta,4aalpha,4bbeta,10beta)-2-hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid, (1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid, (1alpha,2beta,4aalpha,4bbeta,10beta)-2-hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid, Gibberellin A13, SCHEMBL10779830, DTXSID201033931, Q27140004, (1 alpha,2 beta,4a alpha,4b beta,10 beta)-2-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H][C@@H]9C=O)O)))[C@]C)C=O)O))[C@H]CC6))O))))C=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCCC1C3 |
| Inchi Key | UYRCHWLYXIQJKK-HMRRIYTKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | gibberellin a13 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Gibberellin A13 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Enydra Fluctuans (Plant) Rel Props:Reference:ISBN:9788172361792