2-[2-[(3R,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dien-3-yl]sulfonylethyl]guanidine
| Internal ID | 46f9fe4c-3b37-402d-8eb2-68485e13f713 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 2-[2-[(3R,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dien-3-yl]sulfonylethyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H41N3O2S/c1-7-22(5,29(27,28)17-16-26-21(24)25)14-9-10-18(2)13-15-23(6)19(3)11-8-12-20(23)4/h7,10-11,20H,1,8-9,12-17H2,2-6H3,(H4,24,25,26)/b18-10+/t20-,22+,23-/m1/s1 |
| InChI Key | YAONXQHLTXQNBF-PKRGBGOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H41N3O2S |
| Molecular Weight | 423.70 g/mol |
| Exact Mass | 423.29194873 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[2-[(3R,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dien-3-yl]sulfonylethyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/d4cf7b30-81c9-11ee-9865-bddad4348402.jpg "2D Structure of 2-[2-[(3R,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-1,6-dien-3-yl]sulfonylethyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.6329 | 63.29% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5301 | 53.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5225 | 52.25% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7978 | 79.78% |
| CYP3A4 inhibition | - | 0.7427 | 74.27% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.6713 | 67.13% |
| CYP2D6 inhibition | - | 0.8335 | 83.35% |
| CYP1A2 inhibition | - | 0.7217 | 72.17% |
| CYP2C8 inhibition | + | 0.4885 | 48.85% |
| CYP inhibitory promiscuity | - | 0.8880 | 88.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7413 | 74.13% |
| Skin corrosion | - | 0.8845 | 88.45% |
| Ames mutagenesis | - | 0.5478 | 54.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4321 | 43.21% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6559 | 65.59% |
| Acute Oral Toxicity (c) | III | 0.5969 | 59.69% |
| Estrogen receptor binding | - | 0.6843 | 68.43% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.5640 | 56.40% |
| Aromatase binding | + | 0.5749 | 57.49% |
| PPAR gamma | + | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 95.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.27% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.61% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.01% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.82% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.36% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.19% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.83% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.62% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.22% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.24% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.08% | 97.88% |
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 | 21669878 |
| LOTUS | LTS0181648 |
| wikiData | Q105345474 |