2-[4-Hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,9,12-trimethyltrideca-3,7,11-trienyl)cyclohexylidene]propanal
| Internal ID | 620edb81-39fc-41c9-b66f-976875f0cad5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,9,12-trimethyltrideca-3,7,11-trienyl)cyclohexylidene]propanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-23(2)16-17-25(4)13-9-8-12-24(3)14-10-19-29(6)28(15-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h9,13-14,16,22,25,28,31,33H,8,10-12,15,17-21H2,1-7H3 |
| InChI Key | VWZKPZARAHDCMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,9,12-trimethyltrideca-3,7,11-trienyl)cyclohexylidene]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/f4171820-8757-11ee-8647-9fde789dac00.jpg "2D Structure of 2-[4-Hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-(4,9,12-trimethyltrideca-3,7,11-trienyl)cyclohexylidene]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.5316 | 53.16% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5824 | 58.24% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7065 | 70.65% |
| P-glycoprotein substrate | + | 0.5342 | 53.42% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.8986 | 89.86% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | + | 0.4575 | 45.75% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6240 | 62.40% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.9838 | 98.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8962 | 89.62% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | + | 0.5129 | 51.29% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.7839 | 78.39% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.7364 | 73.64% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | + | 0.6612 | 66.12% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.87% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.54% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.33% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.37% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.37% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.27% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.95% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.67% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.29% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.13% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.18% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.38% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163085222 |
| LOTUS | LTS0068461 |
| wikiData | Q105298372 |