12-Hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
| Internal ID | 33132921-1e48-4025-a012-b23fadc57c81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | 12-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O3/c1-16(2)7-6-8-18(4)25(28)12-11-24(5)14-20-17(3)13-21(27)23(20)19(15-26)9-10-22(24)25/h7,9,13,15,18,20,22-23,28H,6,8,10-12,14H2,1-5H3 |
| InChI Key | NELFJHALXVSFHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O3 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/6447e3c0-823c-11ee-9772-235b71876f40.jpg "2D Structure of 12-Hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7468 | 74.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.7866 | 78.66% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.8350 | 83.50% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.8827 | 88.27% |
| CYP2C8 inhibition | - | 0.7374 | 73.74% |
| CYP inhibitory promiscuity | - | 0.9070 | 90.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6144 | 61.44% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | + | 0.6075 | 60.75% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8288 | 82.88% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5817 | 58.17% |
| skin sensitisation | + | 0.5411 | 54.11% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | + | 0.5328 | 53.28% |
| Thyroid receptor binding | + | 0.7092 | 70.92% |
| Glucocorticoid receptor binding | + | 0.8505 | 85.05% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.6765 | 67.65% |
| Honey bee toxicity | - | 0.8263 | 82.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.25% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.08% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.94% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.12% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.40% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.67% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.41% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.37% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.56% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 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 | 85283327 |
| LOTUS | LTS0243557 |
| wikiData | Q104172401 |