6Z-Cladiellin
| Internal ID | 99e89495-8e18-48d6-987d-135a63c453a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (1R,2R,6R,7R,8R,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18-,19-,20-/m1/s1 |
| InChI Key | JRIWYQNERQUJOM-IWAGMHMGSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL1097083 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8598 | 85.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4565 | 45.65% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9089 | 90.89% |
| P-glycoprotein inhibitior | - | 0.7608 | 76.08% |
| P-glycoprotein substrate | - | 0.7135 | 71.35% |
| CYP3A4 substrate | + | 0.5947 | 59.47% |
| CYP2C9 substrate | - | 0.7552 | 75.52% |
| CYP2D6 substrate | - | 0.7301 | 73.01% |
| CYP3A4 inhibition | - | 0.7332 | 73.32% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.6183 | 61.83% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.6447 | 64.47% |
| CYP2C8 inhibition | - | 0.6656 | 66.56% |
| CYP inhibitory promiscuity | - | 0.8730 | 87.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.7088 | 70.88% |
| Skin irritation | - | 0.5117 | 51.17% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7043 | 70.43% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5219 | 52.19% |
| skin sensitisation | + | 0.5406 | 54.06% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | III | 0.6388 | 63.88% |
| Estrogen receptor binding | + | 0.5799 | 57.99% |
| Androgen receptor binding | + | 0.5625 | 56.25% |
| Thyroid receptor binding | + | 0.7325 | 73.25% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | - | 0.6316 | 63.16% |
| PPAR gamma | + | 0.6353 | 63.53% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 | 96.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.48% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.43% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.56% | 85.30% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.10% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16007271 |
| LOTUS | LTS0232925 |
| wikiData | Q105133939 |