14-(5-Ethyl-6-methylheptan-2-yl)-5-methoxy-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-diene
| Internal ID | 29b91652-b054-48f5-891a-c5796aab90da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 14-(5-ethyl-6-methylheptan-2-yl)-5-methoxy-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-diene |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CC=C3C4(CCC(CC4CC=C2O3)OC)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CC=C3C4(CCC(CC4CC=C2O3)OC)C)C)C(C)C |
| InChI | InChI=1S/C30H50O2/c1-8-22(20(2)3)10-9-21(4)25-12-13-26-27-14-11-23-19-24(31-7)15-17-29(23,5)28(32-27)16-18-30(25,26)6/h14,16,20-26H,8-13,15,17-19H2,1-7H3 |
| InChI Key | WXYOABVHGAKLHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 14-(5-Ethyl-6-methylheptan-2-yl)-5-methoxy-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-diene](https://plantaedb.com/storage/docs/compounds/2023/11/ee33e7a0-86f4-11ee-8d03-4dfb18543f3c.jpg "2D Structure of 14-(5-Ethyl-6-methylheptan-2-yl)-5-methoxy-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6818 | 68.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3930 | 39.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8530 | 85.30% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8250 | 82.50% |
| P-glycoprotein inhibitior | + | 0.6852 | 68.52% |
| P-glycoprotein substrate | + | 0.5577 | 55.77% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7063 | 70.63% |
| CYP3A4 inhibition | - | 0.8364 | 83.64% |
| CYP2C9 inhibition | - | 0.8125 | 81.25% |
| CYP2C19 inhibition | - | 0.6575 | 65.75% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.7333 | 73.33% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5983 | 59.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | - | 0.6401 | 64.01% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7285 | 72.85% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5548 | 55.48% |
| skin sensitisation | + | 0.5271 | 52.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8184 | 81.84% |
| Acute Oral Toxicity (c) | III | 0.7130 | 71.30% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.6791 | 67.91% |
| Thyroid receptor binding | + | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | + | 0.7628 | 76.28% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7300 | 73.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9580 | 95.80% |
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 | 98.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.20% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.21% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.15% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.71% | 94.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.67% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.14% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.53% | 93.31% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.96% | 90.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.85% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.08% | 93.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052571 |
| LOTUS | LTS0045783 |
| wikiData | Q104980025 |