1,22-Dihydroxy-10-(1-hydroxyethyl)-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14-triene-5,16-dione
| Internal ID | a9a3358b-416b-49d2-b6ff-31d1dd855ab8 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 1,22-dihydroxy-10-(1-hydroxyethyl)-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14-triene-5,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O9/c1-17-9-12-35-20(18(2)30)7-5-6-8-23(31)37-21-14-22-29(34)15-19-25(38-22)28(27(21,29)4,11-10-26(19,3)33)16-36-24(32)13-17/h5-8,13,18-22,25,30,33-34H,9-12,14-16H2,1-4H3 |
| InChI Key | UOCCUNQTUJJNLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,22-Dihydroxy-10-(1-hydroxyethyl)-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14-triene-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/41ae6030-85f2-11ee-bebf-5301c72ef742.jpg "2D Structure of 1,22-Dihydroxy-10-(1-hydroxyethyl)-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14-triene-5,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9362 | 93.62% |
| Caco-2 | - | 0.7369 | 73.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7790 | 77.90% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5900 | 59.00% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | + | 0.7698 | 76.98% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9099 | 90.99% |
| CYP2C9 inhibition | - | 0.9150 | 91.50% |
| CYP2C19 inhibition | - | 0.9290 | 92.90% |
| CYP2D6 inhibition | - | 0.9615 | 96.15% |
| CYP1A2 inhibition | - | 0.8816 | 88.16% |
| CYP2C8 inhibition | + | 0.4504 | 45.04% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5161 | 51.61% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | + | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6780 | 67.80% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | I | 0.5114 | 51.14% |
| Estrogen receptor binding | + | 0.8448 | 84.48% |
| Androgen receptor binding | + | 0.7108 | 71.08% |
| Thyroid receptor binding | + | 0.5275 | 52.75% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.7171 | 71.71% |
| PPAR gamma | + | 0.5342 | 53.42% |
| Honey bee toxicity | - | 0.6697 | 66.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 | 98.39% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.80% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.05% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.52% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.87% | 95.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.55% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.67% | 96.43% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.33% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.27% | 97.79% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.58% | 83.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
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 | 162814377 |
| LOTUS | LTS0216392 |
| wikiData | Q104198444 |