9-Chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
| Internal ID | 6275b3cc-6017-411d-af37-fb478ddbc0b5 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3 |
| InChI Key | DKRBXJDIXLMOMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H15ClO8 |
| Molecular Weight | 430.80 g/mol |
| Exact Mass | 430.0455451 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-Chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f121fa70-82a7-11ee-9af6-8b0fbbcef53a.jpg "2D Structure of 9-Chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9504 | 95.04% |
| Caco-2 | - | 0.7563 | 75.63% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5640 | 56.40% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein substrate | - | 0.6912 | 69.12% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.8988 | 89.88% |
| CYP2C9 inhibition | - | 0.7094 | 70.94% |
| CYP2C19 inhibition | - | 0.7095 | 70.95% |
| CYP2D6 inhibition | - | 0.8767 | 87.67% |
| CYP1A2 inhibition | - | 0.7305 | 73.05% |
| CYP2C8 inhibition | + | 0.4557 | 45.57% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8375 | 83.75% |
| Carcinogenicity (trinary) | Danger | 0.5586 | 55.86% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | - | 0.7006 | 70.06% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6909 | 69.09% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8879 | 88.79% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | + | 0.8048 | 80.48% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.8030 | 80.30% |
| Aromatase binding | + | 0.5197 | 51.97% |
| PPAR gamma | + | 0.8329 | 83.29% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.82% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.04% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.98% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.07% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.70% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.37% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.78% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
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 | 162819070 |
| LOTUS | LTS0031700 |
| wikiData | Q103818477 |