Vermilutin
| Internal ID | ba5a0f04-c006-4b50-88eb-ede3e71ab120 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 8-hydroxy-3-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxoxanthene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)C=CC(C)C)C=O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)/C=C/C(C)C)C=O |
| InChI | InChI=1S/C20H18O4/c1-11(2)4-5-13-6-7-15(22)18-19(23)17-14(10-21)8-12(3)9-16(17)24-20(13)18/h4-11,22H,1-3H3/b5-4+ |
| InChI Key | SYYAOFKGRFPPSI-SNAWJCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O4 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| NSC653280 |
| CHEMBL1997502 |
| SCHEMBL16226197 |
| NSC-653280 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8024 | 80.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7137 | 71.37% |
| OATP2B1 inhibitior | - | 0.5882 | 58.82% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9844 | 98.44% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8217 | 82.17% |
| P-glycoprotein inhibitior | + | 0.6004 | 60.04% |
| P-glycoprotein substrate | - | 0.8168 | 81.68% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5909 | 59.09% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | + | 0.5181 | 51.81% |
| CYP2C9 inhibition | - | 0.6862 | 68.62% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | + | 0.6425 | 64.25% |
| CYP2C8 inhibition | - | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.7305 | 73.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5053 | 50.53% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.5295 | 52.95% |
| Skin irritation | - | 0.6882 | 68.82% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | + | 0.6836 | 68.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6606 | 66.06% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | + | 0.8571 | 85.71% |
| Androgen receptor binding | + | 0.8440 | 84.40% |
| Thyroid receptor binding | + | 0.6867 | 68.67% |
| Glucocorticoid receptor binding | + | 0.8470 | 84.70% |
| Aromatase binding | + | 0.8237 | 82.37% |
| PPAR gamma | + | 0.8741 | 87.41% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 98.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.84% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.37% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.37% | 98.11% |
| CHEMBL3194 | P02766 | Transthyretin | 94.02% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.08% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.38% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.87% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.70% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.62% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.31% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.66% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.93% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.28% | 98.75% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 80.24% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.17% | 93.99% |
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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| There are no matching plants. |
| PubChem | 5467486 |
| LOTUS | LTS0240722 |
| wikiData | Q77425201 |