(3,18-Dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) butanoate
| Internal ID | 6d4b136c-8cb8-4918-93bd-e2bb05a86de4 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(C2C(CCCC2(C3C14C5C(CC3)C(=O)OC5OC4O)C)(C)C)O |
| SMILES (Isomeric) | CCCC(=O)OC1C(C2C(CCCC2(C3C14C5C(CC3)C(=O)OC5OC4O)C)(C)C)O |
| InChI | InChI=1S/C24H36O7/c1-5-7-14(25)29-18-16(26)17-22(2,3)10-6-11-23(17,4)13-9-8-12-15-20(30-19(12)27)31-21(28)24(13,15)18/h12-13,15-18,20-21,26,28H,5-11H2,1-4H3 |
| InChI Key | IDYOPZOUOCVSCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3,18-Dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f608cd10-7e99-11ee-9bdc-ef235484185d.jpg "2D Structure of (3,18-Dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7722 | 77.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.8466 | 84.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5508 | 55.08% |
| P-glycoprotein inhibitior | - | 0.5894 | 58.94% |
| P-glycoprotein substrate | - | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.5618 | 56.18% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8740 | 87.40% |
| CYP2C8 inhibition | + | 0.5091 | 50.91% |
| CYP inhibitory promiscuity | - | 0.8554 | 85.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5425 | 54.25% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.5443 | 54.43% |
| Skin corrosion | - | 0.8874 | 88.74% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6461 | 64.61% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5797 | 57.97% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.3986 | 39.86% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.6043 | 60.43% |
| Thyroid receptor binding | - | 0.5073 | 50.73% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | + | 0.6521 | 65.21% |
| PPAR gamma | + | 0.6499 | 64.99% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 98.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.88% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.93% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.53% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.30% | 96.77% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.57% | 82.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.42% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.30% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.97% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.66% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.93% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.78% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.53% | 97.28% |
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 | 73801751 |
| LOTUS | LTS0125325 |
| wikiData | Q105111610 |