(14-Hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate
| Internal ID | 5369803d-87ea-46ae-a424-eb7df7e137b9 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h12-13,15-21,24H,1,6-10H2,2-5H3 |
| InChI Key | YRPPVUYTLWMKBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (14-Hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ad162660-8608-11ee-9c4c-27aeb7d84c21.jpg "2D Structure of (14-Hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5566 | 55.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8101 | 81.01% |
| P-glycoprotein inhibitior | - | 0.6241 | 62.41% |
| P-glycoprotein substrate | - | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.7020 | 70.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | - | 0.7728 | 77.28% |
| CYP2C9 inhibition | - | 0.7660 | 76.60% |
| CYP2C19 inhibition | - | 0.8658 | 86.58% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.7443 | 74.43% |
| CYP2C8 inhibition | - | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8494 | 84.94% |
| Skin irritation | - | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6821 | 68.21% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6088 | 60.88% |
| Acute Oral Toxicity (c) | III | 0.3490 | 34.90% |
| Estrogen receptor binding | + | 0.7194 | 71.94% |
| Androgen receptor binding | + | 0.5592 | 55.92% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.6523 | 65.23% |
| Aromatase binding | + | 0.7037 | 70.37% |
| PPAR gamma | + | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.6815 | 68.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.82% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.53% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.64% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.61% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.30% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.58% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.49% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.52% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.51% | 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 | 163023616 |
| LOTUS | LTS0238329 |
| wikiData | Q105352972 |