Vicoa indica VI 2
| Internal ID | f6d22b8c-a237-4991-a03a-37481f4daad6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2C(C3C(C1O)C(=C)C(=O)O3)C(=CC2=O)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC1C(C2C(C3C(C1O)C(=C)C(=O)O3)C(=CC2=O)C)C |
| InChI | InChI=1S/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6+ |
| InChI Key | AECULMKGNBGPKV-SOFGYWHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| NSC346189 |
| VICOA INDICA VI 2 |
| NSC-346189 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5115 | 51.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein inhibitior | - | 0.4668 | 46.68% |
| P-glycoprotein substrate | - | 0.6860 | 68.60% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9073 | 90.73% |
| CYP3A4 inhibition | - | 0.7106 | 71.06% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.7226 | 72.26% |
| CYP2C8 inhibition | - | 0.7582 | 75.82% |
| CYP inhibitory promiscuity | - | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.4209 | 42.09% |
| Eye corrosion | - | 0.9092 | 90.92% |
| Eye irritation | - | 0.8364 | 83.64% |
| Skin irritation | - | 0.6497 | 64.97% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4901 | 49.01% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6690 | 66.90% |
| skin sensitisation | - | 0.6961 | 69.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5988 | 59.88% |
| Acute Oral Toxicity (c) | IV | 0.3536 | 35.36% |
| Estrogen receptor binding | + | 0.7747 | 77.47% |
| Androgen receptor binding | - | 0.5055 | 50.55% |
| Thyroid receptor binding | + | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | - | 0.5260 | 52.60% |
| Aromatase binding | - | 0.5802 | 58.02% |
| PPAR gamma | - | 0.4842 | 48.42% |
| Honey bee toxicity | - | 0.6800 | 68.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 | 93.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.42% | 94.80% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.12% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
| PubChem | 5477684 |
| LOTUS | LTS0009853 |
| wikiData | Q104909973 |