(1S)-6-chloro-5-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,5,9,13(20),15-hexaene-7,8,12-trione
| Internal ID | 00a6c8f6-2411-4ff7-a76f-9c0575570af7 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S)-6-chloro-5-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,5,9,13(20),15-hexaene-7,8,12-trione |
| SMILES (Canonical) | CC12CCCC3=COC(=C31)C(=O)C4=C2C=C5C(=C4)C(=O)C(=O)C(=C5O)Cl |
| SMILES (Isomeric) | C[C@@]12CCCC3=COC(=C31)C(=O)C4=C2C=C5C(=C4)C(=O)C(=O)C(=C5O)Cl |
| InChI | InChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)15(22)14(21)18(25)16(9)23/h5-7,22H,2-4H2,1H3/t20-/m0/s1 |
| InChI Key | XGOXEJSDYNLPDK-FQEVSTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H13ClO5 |
| Molecular Weight | 368.80 g/mol |
| Exact Mass | 368.0451512 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S)-6-chloro-5-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,5,9,13(20),15-hexaene-7,8,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/35452a10-8557-11ee-b18a-a940a50c9bb1.jpg "2D Structure of (1S)-6-chloro-5-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,5,9,13(20),15-hexaene-7,8,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5594 | 55.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | - | 0.8157 | 81.57% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 0.6162 | 61.62% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.8524 | 85.24% |
| CYP1A2 inhibition | + | 0.6065 | 60.65% |
| CYP2C8 inhibition | - | 0.6216 | 62.16% |
| CYP inhibitory promiscuity | - | 0.6321 | 63.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7957 | 79.57% |
| Carcinogenicity (trinary) | Danger | 0.4951 | 49.51% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8803 | 88.03% |
| Skin irritation | - | 0.6408 | 64.08% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5160 | 51.60% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7586 | 75.86% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4673 | 46.73% |
| Acute Oral Toxicity (c) | III | 0.4496 | 44.96% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.6932 | 69.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8789 | 87.89% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.9188 | 91.88% |
| Honey bee toxicity | - | 0.8690 | 86.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.43% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.28% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.79% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.68% | 91.49% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.07% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.88% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.07% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.49% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.41% | 98.75% |
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 | 11793421 |
| LOTUS | LTS0183623 |
| wikiData | Q105327717 |