(1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione
| Internal ID | 1d381287-8e77-4a1e-9651-27b667fb1b76 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione |
| SMILES (Canonical) | CC12CCC(C(O1)C3=CC4=C(C=C3O2)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@H](O1)C3=CC4=C(C=C3O2)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O |
| InChI | InChI=1S/C20H16O7/c1-20-3-2-13(22)19(27-20)11-6-9-10(7-15(11)26-20)17(24)12-4-8(21)5-14(23)16(12)18(9)25/h4-7,13,19,21-23H,2-3H2,1H3/t13-,19-,20-/m1/s1 |
| InChI Key | YMSCFHZIWLRJQK-SMHULIPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/98be6240-859e-11ee-a5fa-059e0d9ae916.jpg "2D Structure of (1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8597 | 85.97% |
| Caco-2 | - | 0.6725 | 67.25% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6277 | 62.77% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5797 | 57.97% |
| P-glycoprotein inhibitior | - | 0.7581 | 75.81% |
| P-glycoprotein substrate | - | 0.7450 | 74.50% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.8117 | 81.17% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7248 | 72.48% |
| CYP2C8 inhibition | + | 0.5965 | 59.65% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.6016 | 60.16% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8713 | 87.13% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6242 | 62.42% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6175 | 61.75% |
| Acute Oral Toxicity (c) | III | 0.6735 | 67.35% |
| Estrogen receptor binding | + | 0.8158 | 81.58% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | + | 0.5297 | 52.97% |
| Glucocorticoid receptor binding | + | 0.8972 | 89.72% |
| Aromatase binding | + | 0.6797 | 67.97% |
| PPAR gamma | + | 0.8195 | 81.95% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8855 | 88.55% |
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 | 99.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.28% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.78% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.19% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.21% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.26% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.25% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.24% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.90% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.92% | 93.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.45% | 95.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.40% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.38% | 91.49% |
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 | 162967777 |
| LOTUS | LTS0090074 |
| wikiData | Q105350709 |