Cyathinin E
| Internal ID | e751a2d3-fd36-44ed-9565-61d61205b525 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2R,5R,10R,11S,16R,20S,21R,22R)-11,21-dihydroxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-diene-14,17-dione |
| SMILES (Canonical) | CC(C)C1=C2C3C(C=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(C(=O)CO6)OC4=O)O)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3[C@H](C=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]6[C@@]5([C@H](C(=O)CO6)OC4=O)O)O |
| InChI | InChI=1S/C25H32O7/c1-11(2)12-5-6-23(3)7-8-24(4)18(16(12)23)14(26)9-13-17-20(24)32-22-25(17,29)19(31-21(13)28)15(27)10-30-22/h9,11,14,17-20,22,26,29H,5-8,10H2,1-4H3/t14-,17+,18+,19-,20-,22-,23+,24+,25+/m0/s1 |
| InChI Key | RONRZGSTLXBTCD-YFNOMCHESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.6691 | 66.91% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8679 | 86.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7211 | 72.11% |
| P-glycoprotein inhibitior | - | 0.4798 | 47.98% |
| P-glycoprotein substrate | - | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.8436 | 84.36% |
| CYP2C19 inhibition | - | 0.9297 | 92.97% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.7924 | 79.24% |
| CYP2C8 inhibition | - | 0.6680 | 66.80% |
| CYP inhibitory promiscuity | - | 0.9441 | 94.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4557 | 45.57% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5172 | 51.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5531 | 55.31% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5895 | 58.95% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7934 | 79.34% |
| Acute Oral Toxicity (c) | III | 0.6463 | 64.63% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.6803 | 68.03% |
| Thyroid receptor binding | + | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.8040 | 80.40% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | + | 0.6516 | 65.16% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 97.87% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.50% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.45% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.58% | 97.50% |
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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| PubChem | 139590322 |
| LOTUS | LTS0267792 |
| wikiData | Q105242342 |