(1R,2E,6E,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol
| Internal ID | 69938c0e-f531-449d-b7d4-8bcee52a8753 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2E,6E,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CC(C(CC1)C(C)C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@@H]([C@@H](CC1)C(C)C)O)/C |
| InChI | InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m0/s1 |
| InChI Key | PXMCURAOQSNMOZ-ZTJVYCIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.9197 | 91.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4740 | 47.40% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9655 | 96.55% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein substrate | - | 0.9287 | 92.87% |
| CYP3A4 substrate | - | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.8096 | 80.96% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.7735 | 77.35% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.5741 | 57.41% |
| CYP2C8 inhibition | - | 0.9308 | 93.08% |
| CYP inhibitory promiscuity | - | 0.7251 | 72.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.8378 | 83.78% |
| Eye irritation | - | 0.7344 | 73.44% |
| Skin irritation | + | 0.6941 | 69.41% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4053 | 40.53% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | + | 0.8266 | 82.66% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6164 | 61.64% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5781 | 57.81% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | - | 0.9470 | 94.70% |
| Androgen receptor binding | - | 0.7147 | 71.47% |
| Thyroid receptor binding | - | 0.6194 | 61.94% |
| Glucocorticoid receptor binding | - | 0.7507 | 75.07% |
| Aromatase binding | - | 0.9224 | 92.24% |
| PPAR gamma | - | 0.8256 | 82.56% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 91.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.90% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.11% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.20% | 93.56% |
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compound!
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