8alpha-Angeloyl-2alpha,4alpha,10beta-trihydroxy-6betaH,7alphaH-1(5)-guaien-12,6alpha-olide
| Internal ID | f8977c2b-982b-4afd-a154-4c323391210c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3S,3aR,4S,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2=C(C3C1C(C(=O)O3)C)C(CC2O)(C)O)(C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@](C2=C([C@@H]3[C@@H]1[C@@H](C(=O)O3)C)[C@](C[C@@H]2O)(C)O)(C)O |
| InChI | InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,16-,19+,20-/m0/s1 |
| InChI Key | XYNUFQXFKOHZQI-IJKLJMITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | + | 0.5224 | 52.24% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5434 | 54.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4528 | 45.28% |
| P-glycoprotein inhibitior | - | 0.6800 | 68.00% |
| P-glycoprotein substrate | - | 0.7272 | 72.72% |
| CYP3A4 substrate | + | 0.6333 | 63.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9069 | 90.69% |
| CYP3A4 inhibition | - | 0.7531 | 75.31% |
| CYP2C9 inhibition | - | 0.7710 | 77.10% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.6357 | 63.57% |
| CYP2C8 inhibition | - | 0.8432 | 84.32% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4176 | 41.76% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8888 | 88.88% |
| Skin irritation | - | 0.5638 | 56.38% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7958 | 79.58% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.7822 | 78.22% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7280 | 72.80% |
| Acute Oral Toxicity (c) | II | 0.3839 | 38.39% |
| Estrogen receptor binding | + | 0.6570 | 65.70% |
| Androgen receptor binding | + | 0.5690 | 56.90% |
| Thyroid receptor binding | + | 0.6741 | 67.41% |
| Glucocorticoid receptor binding | + | 0.5518 | 55.18% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6149 | 61.49% |
| Honey bee toxicity | - | 0.5722 | 57.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9340 | 93.40% |
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 | 97.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.95% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.74% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.23% | 80.00% |
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