Versiconal hemiacetal acetate
| Internal ID | 5226afe2-fe8a-4087-92d4-4cbf00fa4391 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl)ethyl acetate |
| SMILES (Canonical) | CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O |
| InChI | InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3 |
| InChI Key | DYJNRRXQVSJBAA-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C20H16O9 |
| Molecular Weight | 400.30 g/mol |
| Exact Mass | 400.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 62886-00-4 |
| 3-(2-(Acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione |
| 2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl)ethyl acetate |
| 2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-3-yl)ethyl acetate |
| CHEBI:71637 |
| DTXSID00978634 |
| Q27139775 |
| Anthra(2,3-b)furan-5,10-dione, 3-(2-(acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9344 | 93.44% |
| Caco-2 | - | 0.7879 | 78.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8532 | 85.32% |
| OATP2B1 inhibitior | - | 0.7074 | 70.74% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5489 | 54.89% |
| P-glycoprotein inhibitior | - | 0.6885 | 68.85% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.6214 | 62.14% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.7327 | 73.27% |
| CYP2C9 inhibition | + | 0.5338 | 53.38% |
| CYP2C19 inhibition | - | 0.5897 | 58.97% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | + | 0.5644 | 56.44% |
| CYP2C8 inhibition | + | 0.4809 | 48.09% |
| CYP inhibitory promiscuity | + | 0.5378 | 53.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8486 | 84.86% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | + | 0.8218 | 82.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6845 | 68.45% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6215 | 62.15% |
| Acute Oral Toxicity (c) | III | 0.4601 | 46.01% |
| Estrogen receptor binding | + | 0.8706 | 87.06% |
| Androgen receptor binding | + | 0.7404 | 74.04% |
| Thyroid receptor binding | - | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | + | 0.5560 | 55.60% |
| PPAR gamma | + | 0.7119 | 71.19% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 98.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.67% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.19% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.07% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.64% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.89% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.94% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.83% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 107991 |
| LOTUS | LTS0079960 |
| wikiData | Q27139775 |