(1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
| Internal ID | 9098e75a-96c1-496b-89b2-4b749488c33c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| SMILES (Canonical) | CC1=CC(=O)C2C1CC3(CCC(C3CC=C2C=O)C(C)C=CC=C(C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C/C=C(C)C)C |
| InChI | InChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3/b8-6+,19-9-/t17-,20+,21+,22-,24-,25+/m0/s1 |
| InChI Key | RKNMPQSLAZUFIT-XBNXTXOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O2 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e3e66400-8624-11ee-be31-651c4e606489.jpg "2D Structure of (1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6982 | 69.82% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5246 | 52.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | + | 0.7629 | 76.29% |
| P-glycoprotein substrate | - | 0.5163 | 51.63% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.9253 | 92.53% |
| CYP2C9 inhibition | - | 0.7527 | 75.27% |
| CYP2C19 inhibition | - | 0.6706 | 67.06% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.7500 | 75.00% |
| CYP2C8 inhibition | - | 0.5674 | 56.74% |
| CYP inhibitory promiscuity | - | 0.8755 | 87.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9345 | 93.45% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | + | 0.6164 | 61.64% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.7634 | 76.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9051 | 90.51% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | + | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5533 | 55.33% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.5464 | 54.64% |
| PPAR gamma | + | 0.5399 | 53.99% |
| Honey bee toxicity | - | 0.6952 | 69.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 94.79% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.59% | 85.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.22% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.55% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.02% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.94% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.85% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.53% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11440008 |
| LOTUS | LTS0226593 |
| wikiData | Q105238569 |