Omega-Acetylcarviolin
| Internal ID | c40e55f0-375c-4ce4-8452-d4f8deacb4e8 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (5,7-dihydroxy-4-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| SMILES (Isomeric) | CC(=O)OCC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| InChI | InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-16(14(4-9)24-2)18(23)15-12(17(11)22)5-10(20)6-13(15)21/h3-6,20-21H,7H2,1-2H3 |
| InChI Key | PHKNAWKQBIDKQU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (5,7-dihydroxy-4-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate |
| RefChem:168200 |
| CHEMBL2035567 |
| SCHEMBL16226497 |
| CHEBI:218583 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.6333 | 63.33% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7978 | 79.78% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.8546 | 85.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7533 | 75.33% |
| P-glycoprotein inhibitior | - | 0.7272 | 72.72% |
| P-glycoprotein substrate | - | 0.8211 | 82.11% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| CYP2C9 substrate | - | 0.5956 | 59.56% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.5278 | 52.78% |
| CYP2C19 inhibition | - | 0.7025 | 70.25% |
| CYP2D6 inhibition | - | 0.7607 | 76.07% |
| CYP1A2 inhibition | + | 0.6025 | 60.25% |
| CYP2C8 inhibition | + | 0.6043 | 60.43% |
| CYP inhibitory promiscuity | - | 0.6444 | 64.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8268 | 82.68% |
| Carcinogenicity (trinary) | Non-required | 0.7537 | 75.37% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.6374 | 63.74% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | + | 0.6346 | 63.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6320 | 63.20% |
| Micronuclear | + | 0.5174 | 51.74% |
| Hepatotoxicity | + | 0.6636 | 66.36% |
| skin sensitisation | - | 0.9117 | 91.17% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7755 | 77.55% |
| Acute Oral Toxicity (c) | III | 0.5373 | 53.73% |
| Estrogen receptor binding | + | 0.9030 | 90.30% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | - | 0.5503 | 55.03% |
| PPAR gamma | + | 0.7113 | 71.13% |
| Honey bee toxicity | - | 0.8730 | 87.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.24% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.24% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.29% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.03% | 99.15% |
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 | 11461991 |
| LOTUS | LTS0116408 |
| wikiData | Q77501962 |