CID 10429090
| Internal ID | 0f62f5a4-5b3d-4526-91fa-ee04ef5a6438 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (4R,7R,9R)-2,7,17,19-tetrahydroxy-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-14,21-dione |
| SMILES (Canonical) | C1CC2C(CC1O)OC3=C2C(=C4C(=C3)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O |
| SMILES (Isomeric) | C1C[C@H]2[C@@H](C[C@@H]1O)OC3=C2C(=C4C(=C3)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O |
| InChI | InChI=1S/C20H16O7/c21-7-1-2-9-13(5-7)27-14-6-11-17(20(26)16(9)14)19(25)15-10(18(11)24)3-8(22)4-12(15)23/h3-4,6-7,9,13,21-23,26H,1-2,5H2/t7-,9+,13-/m1/s1 |
| InChI Key | XHJKRNJSUIZZGE-BZTNIEFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| (4R,7R,9R)-2,7,17,19-Tetrahydroxy-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-14,21-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.7622 | 76.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8167 | 81.67% |
| OATP2B1 inhibitior | - | 0.7032 | 70.32% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.7973 | 79.73% |
| P-glycoprotein inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | + | 0.6164 | 61.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7373 | 73.73% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.6887 | 68.87% |
| CYP2C19 inhibition | - | 0.6252 | 62.52% |
| CYP2D6 inhibition | - | 0.8370 | 83.70% |
| CYP1A2 inhibition | + | 0.6332 | 63.32% |
| CYP2C8 inhibition | - | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.8402 | 84.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.6034 | 60.34% |
| Skin irritation | - | 0.7151 | 71.51% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | + | 0.7056 | 70.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6990 | 69.90% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5475 | 54.75% |
| Acute Oral Toxicity (c) | III | 0.5658 | 56.58% |
| Estrogen receptor binding | + | 0.8564 | 85.64% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | - | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | + | 0.6341 | 63.41% |
| PPAR gamma | + | 0.7004 | 70.04% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 99.08% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 96.64% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.55% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.36% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.60% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.52% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.21% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.23% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.88% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.06% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.80% | 96.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.33% | 82.67% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.83% | 96.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.81% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10429090 |
| LOTUS | LTS0228271 |
| wikiData | Q76415651 |