(1,6,6-Trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate
| Internal ID | 9e3b065b-1633-4bf8-82fd-9d26a6e57db4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl) acetate |
| SMILES (Canonical) | CC1CCC2=C(C(C(CC12)(C)C)OC(=O)C)C(C)C |
| SMILES (Isomeric) | CC1CCC2=C(C(C(CC12)(C)C)OC(=O)C)C(C)C |
| InChI | InChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3 |
| InChI Key | CUSVAEBRYUBFQZ-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 | + | 0.7594 | 75.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | - | 0.7880 | 78.80% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| 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 | - | 0.8624 | 86.24% |
| 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 | + | 0.5766 | 57.66% |
| Skin irritation | + | 0.6463 | 64.63% |
| Skin corrosion | - | 0.9854 | 98.54% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4485 | 44.85% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7277 | 72.77% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5976 | 59.76% |
| Acute Oral Toxicity (c) | III | 0.7311 | 73.11% |
| Estrogen receptor binding | + | 0.6015 | 60.15% |
| Androgen receptor binding | - | 0.5664 | 56.64% |
| Thyroid receptor binding | - | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | - | 0.5365 | 53.65% |
| Aromatase binding | - | 0.6767 | 67.67% |
| PPAR gamma | - | 0.7795 | 77.95% |
| Honey bee toxicity | - | 0.8013 | 80.13% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| 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 | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.92% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.51% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.91% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.61% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.95% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.04% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162920600 |
| LOTUS | LTS0007657 |
| wikiData | Q104970472 |