(3,3,7a-Trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl) acetate
| Internal ID | fabd42e8-7a56-4102-9675-d93e8bf554b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (3,3,7a-trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-10-13(19-11(2)18)8-12-9-17(5)7-6-16(3,4)15(17)14(10)12/h12-15H,1,6-9H2,2-5H3 |
| InChI Key | IHWUYFCEAFFNMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,3,7a-Trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/337a-trimethyl-4-methylidene-123a3b566a7-octahydrocyclopentaapentalen-5-yl-acetate.jpg "2D Structure of (3,3,7a-Trimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6172 | 61.72% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | - | 0.3440 | 34.40% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein inhibitior | - | 0.7749 | 77.49% |
| P-glycoprotein substrate | - | 0.8068 | 80.68% |
| CYP3A4 substrate | + | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | + | 0.5360 | 53.60% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.7004 | 70.04% |
| CYP2C8 inhibition | - | 0.8362 | 83.62% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4951 | 49.51% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | + | 0.5956 | 59.56% |
| Skin irritation | + | 0.6537 | 65.37% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3859 | 38.59% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | + | 0.7256 | 72.56% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.8058 | 80.58% |
| Estrogen receptor binding | - | 0.6098 | 60.98% |
| Androgen receptor binding | + | 0.5687 | 56.87% |
| Thyroid receptor binding | + | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.5937 | 59.37% |
| Aromatase binding | - | 0.4826 | 48.26% |
| PPAR gamma | - | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.10% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.33% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74336757 |
| LOTUS | LTS0202580 |
| wikiData | Q105113288 |