11,14,16,20-Tetrahydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one
| Internal ID | e288e3bb-9754-43be-b457-33b8f1e35e76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 11,14,16,20-tetrahydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-11(2)12-5-6-22(3)7-8-23(4)17(15(12)22)14(26)9-13-16-20(23)32-21-25(16,30)24(29,10-31-21)19(28)18(13)27/h11,14,16-17,20-21,26-27,29-30H,5-10H2,1-4H3 |
| InChI Key | MZYPWUICLQBGLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11,14,16,20-Tetrahydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/97e9ced0-833a-11ee-800b-b990ef16d737.jpg "2D Structure of 11,14,16,20-Tetrahydroxy-2,5-dimethyl-8-propan-2-yl-18,22-dioxahexacyclo[17.2.1.02,10.05,9.013,21.016,20]docosa-8,13-dien-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9659 | 96.59% |
| Caco-2 | - | 0.5899 | 58.99% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8075 | 80.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6221 | 62.21% |
| P-glycoprotein inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein substrate | + | 0.5309 | 53.09% |
| CYP3A4 substrate | + | 0.6612 | 66.12% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.6506 | 65.06% |
| CYP inhibitory promiscuity | - | 0.9481 | 94.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4388 | 43.88% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | + | 0.5444 | 54.44% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5094 | 50.94% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5641 | 56.41% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6723 | 67.23% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.6891 | 68.91% |
| Androgen receptor binding | + | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.7700 | 77.00% |
| Aromatase binding | + | 0.6933 | 69.33% |
| PPAR gamma | + | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 98.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.18% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.00% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.95% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.49% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.87% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.68% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.38% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.88% | 85.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.61% | 85.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.41% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 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 | 162815485 |
| LOTUS | LTS0010656 |
| wikiData | Q104172214 |