2-Hydroxy-4-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
| Internal ID | 4428a737-93d8-4669-bc42-5d12399f12e8 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 2-hydroxy-4-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione |
| SMILES (Canonical) | CC1CCC(=O)C2=C3C4(CC(C(O3)(C(C4C(CC1=O)C5(C(=C(C(=O)O5)C)O)C)O)C)C)OC2=O |
| SMILES (Isomeric) | CC1CCC(=O)C2=C3C4(CC(C(O3)(C(C4C(CC1=O)C5(C(=C(C(=O)O5)C)O)C)O)C)C)OC2=O |
| InChI | InChI=1S/C25H30O9/c1-10-6-7-14(26)16-20-25(34-22(16)31)9-11(2)23(4,32-20)19(29)17(25)13(8-15(10)27)24(5)18(28)12(3)21(30)33-24/h10-11,13,17,19,28-29H,6-9H2,1-5H3 |
| InChI Key | AZCMFNIOTHOTOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/022949d0-8327-11ee-b5e0-f5ea89a3c344.jpg "2D Structure of 2-Hydroxy-4-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.5168 | 51.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7855 | 78.55% |
| P-glycoprotein inhibitior | - | 0.4356 | 43.56% |
| P-glycoprotein substrate | - | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9523 | 95.23% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | + | 0.5170 | 51.70% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5011 | 50.11% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | + | 0.5725 | 57.25% |
| Skin corrosion | - | 0.8948 | 89.48% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6297 | 62.97% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6213 | 62.13% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | I | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.7299 | 72.99% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.8467 | 84.67% |
| Aromatase binding | + | 0.7192 | 71.92% |
| PPAR gamma | + | 0.6489 | 64.89% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 96.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.41% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.33% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.16% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.73% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.18% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.48% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.39% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815619 |
| LOTUS | LTS0001113 |
| wikiData | Q103816573 |