(3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol
| Internal ID | fc17cde4-37b8-478f-afc3-8fa46a385057 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-6-15(5,16)8-7-12-10(2)11-9-13(11)14(12,3)4/h6,11,13,16H,1,7-9H2,2-5H3/t11-,13-,15+/m0/s1 |
| InChI Key | WFLJLXHLEAJNDE-CORIIIEPSA-N |
| Popularity | 2 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 | 2.90 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s-3-methyl-5-1r5s-244-trimethyl-3-bicyclo310hex-2-enylpent-1-en-3-ol.jpg "2D Structure of (3S)-3-methyl-5-[(1R,5S)-2,4,4-trimethyl-3-bicyclo[3.1.0]hex-2-enyl]pent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.8087 | 80.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein substrate | - | 0.8337 | 83.37% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8171 | 81.71% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8118 | 81.18% |
| CYP2C8 inhibition | - | 0.6269 | 62.69% |
| CYP inhibitory promiscuity | - | 0.7356 | 73.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.6201 | 62.01% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.8037 | 80.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6346 | 63.46% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.6924 | 69.24% |
| Estrogen receptor binding | - | 0.6029 | 60.29% |
| Androgen receptor binding | - | 0.5830 | 58.30% |
| Thyroid receptor binding | - | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | + | 0.5556 | 55.56% |
| Aromatase binding | - | 0.6508 | 65.08% |
| PPAR gamma | - | 0.5161 | 51.61% |
| Honey bee toxicity | - | 0.8296 | 82.96% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 | 98.36% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 95.82% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.96% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.89% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 87.92% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.21% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.85% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.58% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.15% | 96.61% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.12% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162974559 |
| LOTUS | LTS0217526 |
| wikiData | Q105304007 |