18-Acetylcyclooctatin
| Internal ID | f92f75ff-d758-419b-a7f2-cbf2fac15c24 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1R,3R,4R,6R,7S,8S,10Z,12R)-6,8-dihydroxy-1,8-dimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-10-enyl]methyl acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C1=CCC(C3C(CC(C3C2)COC(=O)C)O)(C)O)C |
| SMILES (Isomeric) | CC(C)[C@H]\1CC[C@]2(/C1=C\C[C@]([C@@H]3[C@@H](C[C@H]([C@H]3C2)COC(=O)C)O)(C)O)C |
| InChI | InChI=1S/C22H36O4/c1-13(2)16-6-8-21(4)11-17-15(12-26-14(3)23)10-19(24)20(17)22(5,25)9-7-18(16)21/h7,13,15-17,19-20,24-25H,6,8-12H2,1-5H3/b18-7-/t15-,16+,17+,19+,20-,21+,22-/m0/s1 |
| InChI Key | IGDSFDJTJMVTDM-KBSBJJLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.5987 | 59.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7323 | 73.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.8735 | 87.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | + | 0.8625 | 86.25% |
| P-glycoprotein inhibitior | - | 0.7643 | 76.43% |
| P-glycoprotein substrate | + | 0.5343 | 53.43% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.7356 | 73.56% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.7075 | 70.75% |
| CYP2C8 inhibition | - | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | - | 0.8793 | 87.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6499 | 64.99% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5181 | 51.81% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5402 | 54.02% |
| skin sensitisation | - | 0.7834 | 78.34% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8232 | 82.32% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| Estrogen receptor binding | + | 0.6590 | 65.90% |
| Androgen receptor binding | + | 0.5976 | 59.76% |
| Thyroid receptor binding | + | 0.6744 | 67.44% |
| Glucocorticoid receptor binding | + | 0.8186 | 81.86% |
| Aromatase binding | + | 0.5359 | 53.59% |
| PPAR gamma | - | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 | 99.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.73% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.00% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.80% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.92% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.82% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.09% | 97.28% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.01% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.70% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.53% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.82% | 93.04% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.31% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682185 |
| LOTUS | LTS0270041 |
| wikiData | Q105112551 |