2-[2-[1-Hydroxy-1-(4-methylcyclohex-3-en-1-yl)ethyl]cyclopropyl]propan-2-ol
| Internal ID | bd19bd87-6009-4b71-88b3-4ca6eae52642 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-[1-hydroxy-1-(4-methylcyclohex-3-en-1-yl)ethyl]cyclopropyl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-5-7-11(8-6-10)15(4,17)13-9-12(13)14(2,3)16/h5,11-13,16-17H,6-9H2,1-4H3 |
| InChI Key | VTGQZIHVIHQHGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[2-[1-Hydroxy-1-(4-methylcyclohex-3-en-1-yl)ethyl]cyclopropyl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-1-hydroxy-1-4-methylcyclohex-3-en-1-ylethylcyclopropylpropan-2-ol.jpg "2D Structure of 2-[2-[1-Hydroxy-1-(4-methylcyclohex-3-en-1-yl)ethyl]cyclopropyl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6698 | 66.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5736 | 57.36% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9611 | 96.11% |
| OATP1B3 inhibitior | + | 0.8775 | 87.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8688 | 86.88% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.8802 | 88.02% |
| CYP3A4 substrate | - | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.6845 | 68.45% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | - | 0.6542 | 65.42% |
| CYP inhibitory promiscuity | - | 0.5173 | 51.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6244 | 62.44% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.8199 | 81.99% |
| Skin irritation | + | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5396 | 53.96% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5628 | 56.28% |
| skin sensitisation | + | 0.8207 | 82.07% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | - | 0.6144 | 61.44% |
| Androgen receptor binding | - | 0.7533 | 75.33% |
| Thyroid receptor binding | + | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | + | 0.5930 | 59.30% |
| Aromatase binding | - | 0.6657 | 66.57% |
| PPAR gamma | - | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 94.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.14% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.11% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.48% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102235636 |
| LOTUS | LTS0008141 |
| wikiData | Q104199769 |