(2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate
| Internal ID | 2de66d8d-085a-4c7e-b53a-884732c6c0c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(CC3CC(C(=C)C3(C2C1(C)C)O)O)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(CC3CC(C(=C)C3(C2C1(C)C)O)O)C |
| InChI | InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)8-13(21-10(2)18)15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 |
| InChI Key | KWODUGOITVWOAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b93b5bd0-85a9-11ee-871c-536272749016.jpg "2D Structure of (2,3a-dihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.5574 | 55.74% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5713 | 57.13% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | - | 0.2799 | 27.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | - | 0.8980 | 89.80% |
| P-glycoprotein substrate | - | 0.8130 | 81.30% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7992 | 79.92% |
| CYP2C9 inhibition | - | 0.7644 | 76.44% |
| CYP2C19 inhibition | - | 0.7874 | 78.74% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7433 | 74.33% |
| CYP2C8 inhibition | - | 0.8261 | 82.61% |
| CYP inhibitory promiscuity | - | 0.9037 | 90.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.7960 | 79.60% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6348 | 63.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6563 | 65.63% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6240 | 62.40% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7513 | 75.13% |
| Acute Oral Toxicity (c) | I | 0.3670 | 36.70% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.5592 | 55.92% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.6520 | 65.20% |
| Aromatase binding | + | 0.5668 | 56.68% |
| PPAR gamma | - | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5887 | 58.87% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 96.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.83% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.83% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.27% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.39% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.31% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162962322 |
| LOTUS | LTS0194230 |
| wikiData | Q105147043 |