8,14,23,28-Tetrahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaene-3,10,18,25-tetrone
| Internal ID | f93be0d7-7d11-4b5b-99a3-78a2c73f9770 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 8,14,23,28-tetrahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaene-3,10,18,25-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O8/c1-9-3-11-19(17(31)5-9)23(33)13-7-16-26(36)21-22-25(35)15(29(13,21)27(11)37)8-14-24(34)20-12(28(38)30(14,16)22)4-10(2)6-18(20)32/h3-8,15-16,21-22,25-26,31-32,35-36H,1-2H3 |
| InChI Key | YQUOMUPZAWTWGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O8 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8,14,23,28-Tetrahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaene-3,10,18,25-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/ef9d6710-87b6-11ee-a3ff-9f5ee6c4c42b.jpg "2D Structure of 8,14,23,28-Tetrahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaene-3,10,18,25-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.7986 | 79.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8439 | 84.39% |
| OATP2B1 inhibitior | + | 0.5748 | 57.48% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7272 | 72.72% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8806 | 88.06% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.7598 | 75.98% |
| CYP2C9 inhibition | + | 0.8165 | 81.65% |
| CYP2C19 inhibition | + | 0.5293 | 52.93% |
| CYP2D6 inhibition | - | 0.6963 | 69.63% |
| CYP1A2 inhibition | + | 0.7321 | 73.21% |
| CYP2C8 inhibition | - | 0.7734 | 77.34% |
| CYP inhibitory promiscuity | + | 0.6410 | 64.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8166 | 81.66% |
| Carcinogenicity (trinary) | Non-required | 0.4705 | 47.05% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7448 | 74.48% |
| Skin irritation | - | 0.6149 | 61.49% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5355 | 53.55% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7305 | 73.05% |
| skin sensitisation | - | 0.6636 | 66.36% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | III | 0.4385 | 43.85% |
| Estrogen receptor binding | + | 0.6822 | 68.22% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6471 | 64.71% |
| Aromatase binding | - | 0.5493 | 54.93% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.39% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.08% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.85% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.46% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.22% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.96% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.52% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162879226 |
| LOTUS | LTS0201098 |
| wikiData | Q105352584 |