3,7-Dimethyl-10-(6-methylhept-5-en-2-yl)cyclodeca-2,6-diene-1,4-diol
| Internal ID | 596885db-ff69-475c-9896-16fa3efd64c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3,7-dimethyl-10-(6-methylhept-5-en-2-yl)cyclodeca-2,6-diene-1,4-diol |
| SMILES (Canonical) | CC1=CCC(C(=CC(C(CC1)C(C)CCC=C(C)C)O)C)O |
| SMILES (Isomeric) | CC1=CCC(C(=CC(C(CC1)C(C)CCC=C(C)C)O)C)O |
| InChI | InChI=1S/C20H34O2/c1-14(2)7-6-8-16(4)18-11-9-15(3)10-12-19(21)17(5)13-20(18)22/h7,10,13,16,18-22H,6,8-9,11-12H2,1-5H3 |
| InChI Key | OXWXNRAARMNGON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7479 | 74.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6105 | 61.05% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7344 | 73.44% |
| P-glycoprotein inhibitior | - | 0.8258 | 82.58% |
| P-glycoprotein substrate | - | 0.7223 | 72.23% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.7869 | 78.69% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.6775 | 67.75% |
| CYP2C8 inhibition | - | 0.9155 | 91.55% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6818 | 68.18% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.5425 | 54.25% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5227 | 52.27% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5130 | 51.30% |
| skin sensitisation | + | 0.7447 | 74.47% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.7020 | 70.20% |
| Estrogen receptor binding | - | 0.6535 | 65.35% |
| Androgen receptor binding | - | 0.6579 | 65.79% |
| Thyroid receptor binding | + | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | - | 0.5501 | 55.01% |
| Aromatase binding | - | 0.8067 | 80.67% |
| PPAR gamma | - | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.8768 | 87.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.65% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.45% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.39% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.97% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85446580 |
| LOTUS | LTS0006432 |
| wikiData | Q105203012 |