(5Z,7Z,11Z)-8,12-dimethyl-2-methylidene-5-propan-2-ylcyclotetradeca-5,7,11-triene-1,4-diol
| Internal ID | c863e287-b7df-42d8-8cf6-bb444000bdb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (5Z,7Z,11Z)-8,12-dimethyl-2-methylidene-5-propan-2-ylcyclotetradeca-5,7,11-triene-1,4-diol |
| SMILES (Canonical) | CC1=CCCC(=CC=C(C(CC(=C)C(CC1)O)O)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C\C=C(/C(CC(=C)C(CC1)O)O)\C(C)C)/C |
| InChI | InChI=1S/C20H32O2/c1-14(2)18-11-9-15(3)7-6-8-16(4)10-12-19(21)17(5)13-20(18)22/h8-9,11,14,19-22H,5-7,10,12-13H2,1-4H3/b15-9-,16-8-,18-11- |
| InChI Key | QJGONFJNEZKXTN-CGXPORJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7811 | 78.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5676 | 56.76% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.8076 | 80.76% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.6849 | 68.49% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.6941 | 69.41% |
| CYP2C8 inhibition | - | 0.8448 | 84.48% |
| CYP inhibitory promiscuity | - | 0.8594 | 85.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9309 | 93.09% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6668 | 66.68% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7243 | 72.43% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6185 | 61.85% |
| Acute Oral Toxicity (c) | III | 0.5781 | 57.81% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5802 | 58.02% |
| Thyroid receptor binding | + | 0.6875 | 68.75% |
| Glucocorticoid receptor binding | + | 0.6827 | 68.27% |
| Aromatase binding | - | 0.5347 | 53.47% |
| PPAR gamma | + | 0.5757 | 57.57% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 | 93.90% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.42% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.74% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.74% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.20% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.28% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90476052 |
| LOTUS | LTS0051284 |
| wikiData | Q104394253 |