[(3aS,3bR,5S,6aR,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
| Internal ID | 6a721528-322e-47ae-9aad-1989a7607877 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(3aS,3bR,5S,6aR,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(CCC(C3C2(C1=C)O)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2C[C@@]3(CCC([C@@H]3[C@]2(C1=C)O)(C)C)C |
| InChI | InChI=1S/C17H26O3/c1-10-13(20-11(2)18)8-12-9-16(5)7-6-15(3,4)14(16)17(10,12)19/h12-14,19H,1,6-9H2,2-5H3/t12-,13-,14-,16-,17+/m0/s1 |
| InChI Key | TZUFCPNNFIRDQA-CUINURIISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3aS,3bR,5S,6aR,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3f295d80-85a4-11ee-a46a-437ced3478af.jpg "2D Structure of [(3aS,3bR,5S,6aR,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5152 | 51.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7764 | 77.64% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | - | 0.3344 | 33.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.8131 | 81.31% |
| P-glycoprotein substrate | - | 0.7640 | 76.40% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8241 | 82.41% |
| CYP2C9 inhibition | - | 0.6468 | 64.68% |
| CYP2C19 inhibition | - | 0.6246 | 62.46% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | + | 0.5166 | 51.66% |
| CYP2C8 inhibition | - | 0.8547 | 85.47% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5011 | 50.11% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.4773 | 47.73% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5474 | 54.74% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.5653 | 56.53% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.3983 | 39.83% |
| Estrogen receptor binding | + | 0.5461 | 54.61% |
| Androgen receptor binding | - | 0.5206 | 52.06% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.5571 | 55.71% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | - | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.7700 | 77.00% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 96.37% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.27% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.11% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.98% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.53% | 91.07% |
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 | 44473305 |
| LOTUS | LTS0032670 |
| wikiData | Q105268403 |