21-dehydroophiobolin U
| Internal ID | ccb707d9-2e76-4fce-8044-7a7f7a7c25fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h6-9,15,17-18,20,22H,10-14H2,1-5H3/b8-6-,19-9?/t17-,18+,20+,22-,25+/m0/s1 |
| InChI Key | BUCPXTDRLMUVPM-ZODIDHNDSA-N |
| Popularity | 2 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 | 5.60 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7574 | 75.74% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6175 | 61.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8636 | 86.36% |
| P-glycoprotein inhibitior | + | 0.8825 | 88.25% |
| P-glycoprotein substrate | - | 0.5349 | 53.49% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.8269 | 82.69% |
| CYP2C19 inhibition | - | 0.6941 | 69.41% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8277 | 82.77% |
| CYP2C8 inhibition | - | 0.5879 | 58.79% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | + | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6788 | 67.88% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8837 | 88.37% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | + | 0.7837 | 78.37% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.7714 | 77.14% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.7316 | 73.16% |
| Aromatase binding | - | 0.5750 | 57.50% |
| PPAR gamma | + | 0.6258 | 62.58% |
| Honey bee toxicity | - | 0.6369 | 63.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9591 | 95.91% |
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 | 95.90% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.32% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.85% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.51% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.73% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.47% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.49% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.26% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.71% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.51% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.63% | 99.35% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.23% | 96.77% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.10% | 97.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.91% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.75% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
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 | 139589868 |
| LOTUS | LTS0273499 |
| wikiData | Q104946024 |