17-Ethoxy-15-methoxy-3,6,19-trimethyl-9-prop-1-en-2-yl-16-oxapentacyclo[12.5.1.03,11.06,10.017,20]icos-13-ene
| Internal ID | 86d3f8f5-c2e8-4a23-be9c-bfbbcb5abf1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 17-ethoxy-15-methoxy-3,6,19-trimethyl-9-prop-1-en-2-yl-16-oxapentacyclo[12.5.1.03,11.06,10.017,20]icos-13-ene |
| SMILES (Canonical) | CCOC12CC(C3C1C(=CCC4C5C(CCC5(CCC4(C3)C)C)C(=C)C)C(O2)OC)C |
| SMILES (Isomeric) | CCOC12CC(C3C1C(=CCC4C5C(CCC5(CCC4(C3)C)C)C(=C)C)C(O2)OC)C |
| InChI | InChI=1S/C28H44O3/c1-8-30-28-15-18(4)21-16-27(6)14-13-26(5)12-11-19(17(2)3)24(26)22(27)10-9-20(23(21)28)25(29-7)31-28/h9,18-19,21-25H,2,8,10-16H2,1,3-7H3 |
| InChI Key | HWMGYRPZZSXFAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-Ethoxy-15-methoxy-3,6,19-trimethyl-9-prop-1-en-2-yl-16-oxapentacyclo[12.5.1.03,11.06,10.017,20]icos-13-ene](https://plantaedb.com/storage/docs/compounds/2023/11/c6ed88d0-80ba-11ee-a771-31d3bfbe03b9.jpg "2D Structure of 17-Ethoxy-15-methoxy-3,6,19-trimethyl-9-prop-1-en-2-yl-16-oxapentacyclo[12.5.1.03,11.06,10.017,20]icos-13-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6032 | 60.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | - | 0.5067 | 50.67% |
| P-glycoprotein substrate | + | 0.5835 | 58.35% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | - | 0.7145 | 71.45% |
| CYP2C9 inhibition | - | 0.7460 | 74.60% |
| CYP2C19 inhibition | - | 0.6040 | 60.40% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.6241 | 62.41% |
| CYP2C8 inhibition | + | 0.6621 | 66.21% |
| CYP inhibitory promiscuity | - | 0.5844 | 58.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.7196 | 71.96% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8231 | 82.31% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6127 | 61.27% |
| skin sensitisation | - | 0.7390 | 73.90% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.7080 | 70.80% |
| Glucocorticoid receptor binding | + | 0.7826 | 78.26% |
| Aromatase binding | + | 0.7041 | 70.41% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.5598 | 55.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.43% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.05% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.74% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.89% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.44% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.71% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.34% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.98% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.89% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.36% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85096071 |
| LOTUS | LTS0184706 |
| wikiData | Q104168466 |