(3,5,5-Trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-yl) acetate
| Internal ID | c9f42ded-366e-4dcc-9489-3e4cc33bda72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3,5,5-trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-yl) acetate |
| SMILES (Canonical) | CC1CCC2=C1C(C(CC2C(C)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCC2=C1C(C(CC2C(C)C)(C)C)OC(=O)C |
| InChI | InChI=1S/C17H28O2/c1-10(2)14-9-17(5,6)16(19-12(4)18)15-11(3)7-8-13(14)15/h10-11,14,16H,7-9H2,1-6H3 |
| InChI Key | FJYZZMXSPUGOKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O2 |
| Molecular Weight | 264.40 g/mol |
| Exact Mass | 264.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7789 | 77.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | - | 0.7257 | 72.57% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8317 | 83.17% |
| CYP2C19 inhibition | + | 0.5719 | 57.19% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.7598 | 75.98% |
| CYP2C8 inhibition | - | 0.9027 | 90.27% |
| CYP inhibitory promiscuity | - | 0.7740 | 77.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Warning | 0.4699 | 46.99% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.5239 | 52.39% |
| Skin irritation | + | 0.6463 | 64.63% |
| Skin corrosion | - | 0.9854 | 98.54% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4585 | 45.85% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.7277 | 72.77% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5640 | 56.40% |
| Acute Oral Toxicity (c) | III | 0.7311 | 73.11% |
| Estrogen receptor binding | - | 0.5477 | 54.77% |
| Androgen receptor binding | - | 0.5754 | 57.54% |
| Thyroid receptor binding | - | 0.5875 | 58.75% |
| Glucocorticoid receptor binding | - | 0.5699 | 56.99% |
| Aromatase binding | - | 0.7172 | 71.72% |
| PPAR gamma | - | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.7721 | 77.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.22% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.41% | 97.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.14% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.33% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.17% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.09% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.50% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.58% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.41% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.14% | 92.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.14% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051481 |
| LOTUS | LTS0137601 |
| wikiData | Q104996428 |