4aalpha,4bbeta-Gibbane-1alpha,10beta-dicarboxylic acid, 4a-formyl-1-methyl-8-methylene-, dimethyl ester
| Internal ID | 9e089091-d596-41ca-94cc-b5bb8120a601 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins |
| IUPAC Name | dimethyl 8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-13-10-22-11-14(13)6-7-15(22)21(12-23)9-5-8-20(2,19(25)27-4)17(21)16(22)18(24)26-3/h12,14-17H,1,5-11H2,2-4H3 |
| InChI Key | CDZKHHKZGGMPOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CDZKHHKZGGMPOC-UHFFFAOYSA-N |
| 4a.alpha.,4b.beta.-Gibbane-1.alpha.,10.beta.-dicarboxylic acid, 4a-formyl-1-methyl-8-methylene-, dimethyl ester |
| Dimethyl 4a-formyl-1-methyl-8-methylenegibbane-1,10-dicarboxylate, (1.alpha.,4a.alpha.,4b.beta.,10.beta.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6353 | 63.53% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6236 | 62.36% |
| P-glycoprotein inhibitior | - | 0.6064 | 60.64% |
| P-glycoprotein substrate | - | 0.5756 | 57.56% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.7513 | 75.13% |
| CYP2C9 inhibition | - | 0.6671 | 66.71% |
| CYP2C19 inhibition | - | 0.7294 | 72.94% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.7677 | 76.77% |
| CYP2C8 inhibition | + | 0.4580 | 45.80% |
| CYP inhibitory promiscuity | - | 0.8277 | 82.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8420 | 84.20% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5168 | 51.68% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.5738 | 57.38% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.7512 | 75.12% |
| Estrogen receptor binding | + | 0.8342 | 83.42% |
| Androgen receptor binding | + | 0.6571 | 65.71% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7142 | 71.42% |
| Aromatase binding | + | 0.5650 | 56.50% |
| PPAR gamma | + | 0.5251 | 52.51% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.35% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.80% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.78% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.63% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.52% | 96.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.62% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 529669 |
| LOTUS | LTS0198259 |
| wikiData | Q104955352 |