1-[(3S,5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl]-3-(2-phenylethyl)urea
| Internal ID | a7e458f1-2b4c-4bb5-b1d6-42b6c921600c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 1-[(3S,5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl]-3-(2-phenylethyl)urea |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36N2O/c1-18(2)21-11-10-19(3)24(16-21)14-13-23(4,17-24)26-22(27)25-15-12-20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H2,25,26,27)/t19-,23-,24+/m0/s1 |
| InChI Key | IRQHDWSBLUHZPI-WDJPJFJCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36N2O |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.282763776 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl]-3-(2-phenylethyl)urea](https://plantaedb.com/storage/docs/compounds/2023/11/1-3s5r10s-310-dimethyl-7-propan-2-ylspiro45dec-6-en-3-yl-3-2-phenylethylurea.jpg "2D Structure of 1-[(3S,5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl]-3-(2-phenylethyl)urea")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5550 | 55.50% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | + | 0.6115 | 61.15% |
| P-glycoprotein substrate | + | 0.7556 | 75.56% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7688 | 76.88% |
| CYP3A4 inhibition | + | 0.5570 | 55.70% |
| CYP2C9 inhibition | + | 0.5837 | 58.37% |
| CYP2C19 inhibition | + | 0.6324 | 63.24% |
| CYP2D6 inhibition | - | 0.7672 | 76.72% |
| CYP1A2 inhibition | - | 0.7015 | 70.15% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | + | 0.7986 | 79.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9837 | 98.37% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8442 | 84.42% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | III | 0.6847 | 68.47% |
| Estrogen receptor binding | + | 0.6075 | 60.75% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.6761 | 67.61% |
| Glucocorticoid receptor binding | - | 0.5099 | 50.99% |
| Aromatase binding | - | 0.5509 | 55.09% |
| PPAR gamma | + | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.35% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 93.68% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.00% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.73% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.84% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.80% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.06% | 93.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.25% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.57% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
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 | 101412593 |
| LOTUS | LTS0119259 |
| wikiData | Q105119030 |