Gibb-4-ene-1,10-dicarboxylic acid, 2,7-dihydroxy-1-methyl-8-methylene-3-oxo-, (1alpha,2beta,4bbeta,10beta)-
| Internal ID | 81a49b6a-9837-4e89-bf1d-a728a9d64232 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids |
| IUPAC Name | (1S,2S,3S,4S,5R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1 |
| InChI Key | NAOFYNMJUGRAFS-UWSJOQIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 78791-79-4 |
| GA8-catabolite |
| (1S,2S,3S,4S,5R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid |
| CHEBI:29604 |
| DTXSID80332093 |
| LMPR0104170027 |
| Q27110171 |
| (1alpha,2beta,4bbeta,10beta)-2,7-dihydroxy-1-methyl-8-methylene-3-oxogibb-4-ene-1,10-dicarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9548 | 95.48% |
| Caco-2 | - | 0.7273 | 72.73% |
| Blood Brain Barrier | + | 0.6027 | 60.27% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6804 | 68.04% |
| BSEP inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein substrate | - | 0.6630 | 66.30% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.9010 | 90.10% |
| CYP3A4 inhibition | - | 0.9506 | 95.06% |
| CYP2C9 inhibition | - | 0.8728 | 87.28% |
| CYP2C19 inhibition | - | 0.8822 | 88.22% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8441 | 84.41% |
| CYP2C8 inhibition | - | 0.8242 | 82.42% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8849 | 88.49% |
| Skin irritation | - | 0.5421 | 54.21% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7389 | 73.89% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5310 | 53.10% |
| skin sensitisation | - | 0.7825 | 78.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5282 | 52.82% |
| Acute Oral Toxicity (c) | IV | 0.4270 | 42.70% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | + | 0.5719 | 57.19% |
| Glucocorticoid receptor binding | + | 0.7444 | 74.44% |
| Aromatase binding | + | 0.5361 | 53.61% |
| PPAR gamma | - | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.9360 | 93.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.18% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.07% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.34% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.23% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.50% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.35% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.22% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 443463 |
| LOTUS | LTS0238516 |
| wikiData | Q27110171 |