(2Z,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-2,7,9-trien-1-one
| Internal ID | 4a8b309c-447f-4a9a-93db-5bee490f53b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (2Z,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-2,7,9-trien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h9,11,13,17,22H,6-8,10,12,14H2,1-5H3/b15-9+,16-13-,18-11+/t17-/m1/s1 |
| InChI Key | GHADJBJUJGZEFC-YQEWGGNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8513 | 85.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | - | 0.7654 | 76.54% |
| P-glycoprotein substrate | - | 0.8015 | 80.15% |
| CYP3A4 substrate | + | 0.5408 | 54.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.7816 | 78.16% |
| CYP2C9 inhibition | - | 0.7223 | 72.23% |
| CYP2C19 inhibition | - | 0.7012 | 70.12% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.6566 | 65.66% |
| CYP2C8 inhibition | - | 0.8288 | 82.88% |
| CYP inhibitory promiscuity | - | 0.9045 | 90.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5486 | 54.86% |
| Eye corrosion | - | 0.9246 | 92.46% |
| Eye irritation | - | 0.7824 | 78.24% |
| Skin irritation | + | 0.6761 | 67.61% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.8317 | 83.17% |
| skin sensitisation | + | 0.7788 | 77.88% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.7700 | 77.00% |
| Estrogen receptor binding | - | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.6589 | 65.89% |
| Thyroid receptor binding | + | 0.7224 | 72.24% |
| Glucocorticoid receptor binding | + | 0.5490 | 54.90% |
| Aromatase binding | - | 0.5585 | 55.85% |
| PPAR gamma | + | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.9037 | 90.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 97.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.77% | 86.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.73% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.71% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162977450 |
| LOTUS | LTS0133813 |
| wikiData | Q105008404 |