1,4-Dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carboxylic acid
| Internal ID | 3798b34b-66bc-4c18-918a-cdd204592f82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O3/c1-15(2)7-6-8-16(3)18-11-12-25(5)14-20-17(4)13-22(26)23(20)19(24(27)28)9-10-21(18)25/h6-9,13,16,18,20-21,23H,10-12,14H2,1-5H3,(H,27,28) |
| InChI Key | SQPAMJOSHZSSOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1,4-Dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dd1f0cd0-83e0-11ee-bd67-675574d03927.jpg "2D Structure of 1,4-Dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7478 | 74.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6263 | 62.63% |
| P-glycoprotein inhibitior | + | 0.6625 | 66.25% |
| P-glycoprotein substrate | - | 0.5933 | 59.33% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.8989 | 89.89% |
| CYP2C9 inhibition | - | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6472 | 64.72% |
| CYP2C8 inhibition | - | 0.5804 | 58.04% |
| CYP inhibitory promiscuity | - | 0.9387 | 93.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | + | 0.6612 | 66.12% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | - | 0.7364 | 73.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7001 | 70.01% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5265 | 52.65% |
| skin sensitisation | + | 0.6596 | 65.96% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6984 | 69.84% |
| Acute Oral Toxicity (c) | III | 0.6555 | 65.55% |
| Estrogen receptor binding | + | 0.8614 | 86.14% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.8622 | 86.22% |
| Aromatase binding | + | 0.5865 | 58.65% |
| PPAR gamma | + | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.7124 | 71.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.64% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.33% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.25% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.67% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.74% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.00% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.67% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026834 |
| LOTUS | LTS0192797 |
| wikiData | Q104197525 |