(17-Ethylidene-4,14-dimethyl-10-methylidene-9,16-dioxo-5,8,15,18-tetraoxapentacyclo[9.6.1.01,14.04,6.07,11]octadecan-12-yl) 2-(hydroxymethyl)prop-2-enoate
| Internal ID | e4faeb89-38b8-4e8d-87ac-894a701540ce |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (17-ethylidene-4,14-dimethyl-10-methylidene-9,16-dioxo-5,8,15,18-tetraoxapentacyclo[9.6.1.01,14.04,6.07,11]octadecan-12-yl) 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | CC=C1C(=O)OC2(C13CCC4(C(O4)C5C(O3)(C(C2)OC(=O)C(=C)CO)C(=C)C(=O)O5)C)C |
| SMILES (Isomeric) | CC=C1C(=O)OC2(C13CCC4(C(O4)C5C(O3)(C(C2)OC(=O)C(=C)CO)C(=C)C(=O)O5)C)C |
| InChI | InChI=1S/C23H26O9/c1-6-13-19(27)31-21(5)9-14(28-17(25)11(2)10-24)23-12(3)18(26)29-16(23)15-20(4,30-15)7-8-22(13,21)32-23/h6,14-16,24H,2-3,7-10H2,1,4-5H3 |
| InChI Key | OWVSJZMPMWDECG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (17-Ethylidene-4,14-dimethyl-10-methylidene-9,16-dioxo-5,8,15,18-tetraoxapentacyclo[9.6.1.01,14.04,6.07,11]octadecan-12-yl) 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cefd3510-85a9-11ee-a76c-9fece21ea2c1.jpg "2D Structure of (17-Ethylidene-4,14-dimethyl-10-methylidene-9,16-dioxo-5,8,15,18-tetraoxapentacyclo[9.6.1.01,14.04,6.07,11]octadecan-12-yl) 2-(hydroxymethyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9512 | 95.12% |
| Caco-2 | - | 0.5938 | 59.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7875 | 78.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | + | 0.6201 | 62.01% |
| P-glycoprotein substrate | - | 0.5488 | 54.88% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.5742 | 57.42% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.9200 | 92.00% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | + | 0.4790 | 47.90% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8628 | 86.28% |
| Skin irritation | - | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5989 | 59.89% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8494 | 84.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.4269 | 42.69% |
| Estrogen receptor binding | + | 0.7403 | 74.03% |
| Androgen receptor binding | + | 0.7114 | 71.14% |
| Thyroid receptor binding | + | 0.6857 | 68.57% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.6920 | 69.20% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.54% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.23% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.73% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.54% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.42% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.27% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.49% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162885678 |
| LOTUS | LTS0115589 |
| wikiData | Q105202335 |