4,10-Dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decane
| Internal ID | 3db5b77d-c8ba-4296-9c40-15741a9fba24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decane |
| SMILES (Canonical) | CC1CCC23C1C2C(CCC3C)C(C)C |
| SMILES (Isomeric) | CC1CCC23C1C2C(CCC3C)C(C)C |
| InChI | InChI=1S/C15H26/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9-14H,5-8H2,1-4H3 |
| InChI Key | OLQIEHMOJCVFRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26 |
| Molecular Weight | 206.37 g/mol |
| Exact Mass | 206.203450829 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,10-Dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decane](https://plantaedb.com/storage/docs/compounds/2023/11/410-dimethyl-7-propan-2-yltricyclo440015decane.jpg "2D Structure of 4,10-Dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8038 | 80.38% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7826 | 78.26% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein substrate | - | 0.8191 | 81.91% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7052 | 70.52% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8312 | 83.12% |
| CYP2C8 inhibition | - | 0.9581 | 95.81% |
| CYP inhibitory promiscuity | - | 0.8112 | 81.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5306 | 53.06% |
| Eye corrosion | - | 0.8779 | 87.79% |
| Eye irritation | + | 0.8018 | 80.18% |
| Skin irritation | - | 0.5916 | 59.16% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5974 | 59.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5139 | 51.39% |
| skin sensitisation | + | 0.6850 | 68.50% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6077 | 60.77% |
| Acute Oral Toxicity (c) | III | 0.5660 | 56.60% |
| Estrogen receptor binding | - | 0.6621 | 66.21% |
| Androgen receptor binding | + | 0.5852 | 58.52% |
| Thyroid receptor binding | - | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | - | 0.7066 | 70.66% |
| Aromatase binding | - | 0.7875 | 78.75% |
| PPAR gamma | - | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 94.07% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.16% | 93.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.05% | 99.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.02% | 96.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.28% | 94.80% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.52% | 95.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.27% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.76% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.59% | 96.61% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.86% | 86.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.58% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.47% | 96.47% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.43% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.04% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
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 | 59027520 |
| LOTUS | LTS0216655 |
| wikiData | Q104253648 |