Gibberellin A39
PubChem CID: 14833726
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| Compound Synonyms | Gibberellin A39, CHEBI:172630, 5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | OCCCCCC6C=C)C5))))CCC5CCCC6C)C=O)O)))O))))C=O)O))))C=O)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the seeds of Cucurbita pepo and Cucurbita maxima. Gibberellin A39 is found in winter squash, fruits, and japanese pumpkin. |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,11-dihydroxy-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 | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O8 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCCC1C3 |
| Inchi Key | LKLDZCIWUDJQCF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | GA39, Gibberellin A39, gibberellin a39 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Gibberellin A39 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28) |
| Smiles | CC1(C(CCC2(C1C(C34C2CC(C(C3)C(=C)C4)O)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 Cucurbita Maxima (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729