(1R,2E,4R,7E)-1,7-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclodeca-2,7-dien-1-ol
| Internal ID | ca9a7aa5-687e-4ca2-b974-cfbd9ebaa920 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2E,4R,7E)-1,7-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclodeca-2,7-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-16(2)8-6-10-18(4)19-12-11-17(3)9-7-14-20(5,21)15-13-19/h8-9,13,15,18-19,21H,6-7,10-12,14H2,1-5H3/b15-13+,17-9+/t18-,19-,20+/m0/s1 |
| InChI Key | QJEFVGHQTVXCQD-ZIZYVJQNSA-N |
| Popularity | 2 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 | 5.70 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2E,4R,7E)-1,7-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclodeca-2,7-dien-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2e4r7e-17-dimethyl-4-2s-6-methylhept-5-en-2-ylcyclodeca-27-dien-1-ol.jpg "2D Structure of (1R,2E,4R,7E)-1,7-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclodeca-2,7-dien-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8474 | 84.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4204 | 42.04% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.8459 | 84.59% |
| P-glycoprotein substrate | - | 0.7814 | 78.14% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.7764 | 77.64% |
| CYP3A4 inhibition | - | 0.7915 | 79.15% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.7897 | 78.97% |
| CYP2C8 inhibition | - | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.8609 | 86.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.9105 | 91.05% |
| Eye irritation | - | 0.8941 | 89.41% |
| Skin irritation | + | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7609 | 76.09% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5132 | 51.32% |
| skin sensitisation | + | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5920 | 59.20% |
| Acute Oral Toxicity (c) | III | 0.8417 | 84.17% |
| Estrogen receptor binding | - | 0.7589 | 75.89% |
| Androgen receptor binding | - | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.7462 | 74.62% |
| Glucocorticoid receptor binding | + | 0.6248 | 62.48% |
| Aromatase binding | - | 0.7800 | 78.00% |
| PPAR gamma | - | 0.4864 | 48.64% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9008 | 90.08% |
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 | 96.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.83% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.60% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.88% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.43% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.22% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.80% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.98% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.66% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.40% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.16% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.99% | 93.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.77% | 95.50% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.19% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162933797 |
| LOTUS | LTS0153129 |
| wikiData | Q105222598 |