6-Methyl-2-(4-methylidenecyclohex-2-en-1-yl)hept-5-en-2-ol
| Internal ID | a37a8780-088a-47ad-b43b-35f6b363c9e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-methyl-2-(4-methylidenecyclohex-2-en-1-yl)hept-5-en-2-ol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC(=C)C=C1)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC(=C)C=C1)O)C |
| InChI | InChI=1S/C15H24O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,9,14,16H,3,5,8,10-11H2,1-2,4H3 |
| InChI Key | RDSMIFXZAITLNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8257 | 82.57% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4733 | 47.33% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7107 | 71.07% |
| P-glycoprotein inhibitior | - | 0.9658 | 96.58% |
| P-glycoprotein substrate | - | 0.8673 | 86.73% |
| CYP3A4 substrate | - | 0.5134 | 51.34% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.7110 | 71.10% |
| CYP2C19 inhibition | - | 0.7366 | 73.66% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.7745 | 77.45% |
| CYP2C8 inhibition | - | 0.8382 | 83.82% |
| CYP inhibitory promiscuity | - | 0.7470 | 74.70% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.6442 | 64.42% |
| Eye corrosion | - | 0.9121 | 91.21% |
| Eye irritation | - | 0.5061 | 50.61% |
| Skin irritation | + | 0.6095 | 60.95% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4442 | 44.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | + | 0.9053 | 90.53% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7593 | 75.93% |
| Acute Oral Toxicity (c) | III | 0.8885 | 88.85% |
| Estrogen receptor binding | - | 0.8372 | 83.72% |
| Androgen receptor binding | - | 0.8710 | 87.10% |
| Thyroid receptor binding | - | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | - | 0.4639 | 46.39% |
| Aromatase binding | - | 0.7633 | 76.33% |
| PPAR gamma | - | 0.5890 | 58.90% |
| Honey bee toxicity | - | 0.8709 | 87.09% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9785 | 97.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.48% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.69% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.50% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.07% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72743745 |
| LOTUS | LTS0087732 |
| wikiData | Q105234426 |