(1R,2E,4S,7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
| Internal ID | 8f74e935-bea5-49ec-b6f1-a11ae7ce00af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,4S,7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol |
| SMILES (Canonical) | CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@@](/C=C/[C@@H](CC/C(=C\CC1)/C)C(C)C)(C)O |
| InChI | InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20-/m1/s1 |
| InChI Key | YAPXSYXFLHDPCK-TYGHPMQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8463 | 84.63% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4231 | 42.31% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | - | 0.8340 | 83.40% |
| P-glycoprotein substrate | - | 0.8464 | 84.64% |
| CYP3A4 substrate | + | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.7764 | 77.64% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.8117 | 81.17% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9038 | 90.38% |
| Eye irritation | - | 0.8765 | 87.65% |
| Skin irritation | + | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7640 | 76.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7713 | 77.13% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6015 | 60.15% |
| skin sensitisation | + | 0.8315 | 83.15% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.7956 | 79.56% |
| Estrogen receptor binding | - | 0.7027 | 70.27% |
| Androgen receptor binding | - | 0.8366 | 83.66% |
| Thyroid receptor binding | + | 0.7251 | 72.51% |
| Glucocorticoid receptor binding | + | 0.6074 | 60.74% |
| Aromatase binding | - | 0.8004 | 80.04% |
| PPAR gamma | + | 0.6071 | 60.71% |
| Honey bee toxicity | - | 0.9176 | 91.76% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 98.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.66% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.00% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.85% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.23% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.24% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.33% | 96.47% |
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