CID 9850085
| Internal ID | e09b9cb8-4ac0-4ef7-9bc7-935983b5c5f3 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 20-chloro-1,17,19,21-tetrahydroxy-3-methoxy-7,24-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,16,18,20,22,24-nonaene-5,15,26-trione |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=C2C(=O)N1)OC)C4(C(CC3)C(=O)C5=C(C6=C(C(=C(C=C6C(=C5C4=O)C)O)Cl)O)O)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=C2C(=O)N1)OC)C4(C(CC3)C(=O)C5=C(C6=C(C(=C(C=C6C(=C5C4=O)C)O)Cl)O)O)O |
| InChI | InChI=1S/C28H22ClNO8/c1-9-6-12-7-11-4-5-14-22(32)19-16(10(2)13-8-15(31)21(29)24(34)18(13)23(19)33)26(35)28(14,37)20(11)25(38-3)17(12)27(36)30-9/h6-8,14,31,33-34,37H,4-5H2,1-3H3,(H,30,36) |
| InChI Key | YFSXWCSVEGSUER-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H22ClNO8 |
| Molecular Weight | 535.90 g/mol |
| Exact Mass | 535.1033944 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| 20-Chloro-1,17,19,21-tetrahydroxy-3-methoxy-7,24-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-2(11),3,7,9,16,18,20,22,24-nonaene-5,15,26-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9020 | 90.20% |
| Caco-2 | - | 0.7707 | 77.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7893 | 78.93% |
| BSEP inhibitior | + | 0.7162 | 71.62% |
| P-glycoprotein inhibitior | + | 0.5853 | 58.53% |
| P-glycoprotein substrate | + | 0.5549 | 55.49% |
| CYP3A4 substrate | + | 0.7043 | 70.43% |
| CYP2C9 substrate | + | 0.6251 | 62.51% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8400 | 84.00% |
| CYP1A2 inhibition | + | 0.5216 | 52.16% |
| CYP2C8 inhibition | + | 0.7088 | 70.88% |
| CYP inhibitory promiscuity | - | 0.5251 | 52.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7949 | 79.49% |
| Carcinogenicity (trinary) | Non-required | 0.4582 | 45.82% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.8112 | 81.12% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5081 | 50.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3797 | 37.97% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9138 | 91.38% |
| Acute Oral Toxicity (c) | III | 0.5141 | 51.41% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | + | 0.6900 | 69.00% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.7915 | 79.15% |
| Aromatase binding | + | 0.6677 | 66.77% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.7502 | 75.02% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6949 | 69.49% |
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 | 99.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 97.02% | 92.68% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.79% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.67% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.61% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.49% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.19% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.85% | 92.98% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.84% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 89.60% | 89.76% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.11% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.66% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.65% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.99% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.98% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.69% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 85.26% | 91.79% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 85.26% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.96% | 98.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.49% | 91.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.74% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.36% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.12% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.76% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.61% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.93% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.50% | 91.79% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 80.25% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9850085 |
| LOTUS | LTS0015183 |
| wikiData | Q77484520 |