Gibberellin
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0528 |
| Substance Name | Gibberellin |
| Substance Chinese Name | 赤霉素 |
| Molecular Name | Gibberellin |
| Molecular Chinese Name | 赤霉素 |
| 2D Structure | |
| CAS Number | 77-06-5 |
| PubChem CID | 6466 |
| Formula | C19H22O6 |
| IUPAC Name | (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid |
| InChI Key | IXORZMNAPKEEDV-OBDJNFEBSA-N |
| InChI | InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 |
| Canonical SMILES | CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
| Isomeric SMILES | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Growth-promoting |
| Molecular Synonyms |
GIBBERELLIC ACID
77-06-5
Gibberellin A3
Gibberellin
Gibreskol
Brellin
Cekugib
Grocel
Gibberellic acid GA3
Gibberellin X
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 346.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 772 |
| Monoisotopic Mass | 346.14163843 |
| Exact Mass | 346.14163843 |
| XLogP | 0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 8 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7665 |
| Human Intestinal Absorption | HIA+ | 0.9356 |
| Caco-2 Permeability | Caco2+ | 0.5079 |
| P-glycoprotein Substrate | Substrate | 0.7635 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7954 |
| Non-inhibitor | 0.9753 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7797 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7926 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7925 |
| CYP450 2D6 Substrate | Non-substrate | 0.8824 |
| CYP450 3A4 Substrate | Substrate | 0.6167 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8404 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9518 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9133 |
| Non-inhibitor | 0.8341 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9650 |
| Fish Toxicity | High FHMT | 0.9962 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6322 |
| Honey Bee Toxicity | High HBT | 0.8114 |
| Biodegradation | Not ready biodegradable | 0.9822 |
| Acute Oral Toxicity | IV | 0.6316 |
| Carcinogenicity (Three-class) | Non-required | 0.4590 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.9024 | LogS |
| Caco-2 Permeability | 0.8106 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7712 | LD50, mol/kg |
| Fish Toxicity | 0.3376 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4084 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0144 |
| Food Image |  |
| Food Name | Bean sprout |
| Food Chinese Name | 豆芽 |
| Food Type | Non-processed food |
| References | 食品快速检测方法征集目录 |