Daucoguaianolactone D
| Internal ID | 0c7e8f8f-8342-4b3d-b42f-19fb9754803c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(=C2C(C3C1C(C(=O)O3)(C)OC(=O)C(=CC)C)C(=CC2=O)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1CC(=C2[C@H]([C@H]3[C@@H]1[C@](C(=O)O3)(C)OC(=O)/C(=C\C)/C)C(=CC2=O)C)C |
| InChI | InChI=1S/C25H32O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h9-10,12,17,19-21H,8,11H2,1-7H3/b13-9-/t12?,17-,19+,20+,21-,25-/m0/s1 |
| InChI Key | NOBKNSFNHSHWTH-JGTUFZOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5338 | 53.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8442 | 84.42% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | + | 0.8658 | 86.58% |
| P-glycoprotein substrate | + | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.5584 | 55.84% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.7018 | 70.18% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.6195 | 61.95% |
| CYP2C8 inhibition | + | 0.4811 | 48.11% |
| CYP inhibitory promiscuity | - | 0.6944 | 69.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4224 | 42.24% |
| Eye corrosion | - | 0.9651 | 96.51% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.6294 | 62.94% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7261 | 72.61% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.6430 | 64.30% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5506 | 55.06% |
| Acute Oral Toxicity (c) | III | 0.5250 | 52.50% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | + | 0.6696 | 66.96% |
| Thyroid receptor binding | + | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.7940 | 79.40% |
| Aromatase binding | + | 0.5424 | 54.24% |
| PPAR gamma | + | 0.7144 | 71.44% |
| Honey bee toxicity | - | 0.7125 | 71.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9513 | 95.13% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.79% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.71% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.32% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.17% | 96.47% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.05% | 96.37% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.98% | 97.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.61% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
| PubChem | 46186106 |
| LOTUS | LTS0019887 |
| wikiData | Q105182455 |