6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
| Internal ID | 2932a866-d89d-444f-810a-65a019aea0d2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)OC4C(C(C(O4)CO)O)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)OC4C(C(C(O4)CO)O)O |
| InChI | InChI=1S/C21H20O10/c1-29-13-5-9(30-21-20(28)18(26)14(7-23)31-21)4-11-16(13)19(27)15-10(17(11)25)2-8(6-22)3-12(15)24/h2-5,14,18,20-24,26,28H,6-7H2,1H3 |
| InChI Key | OBHZEHFQYWVVRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8c457b00-8822-11ee-8223-fb0f63cb4b6b.jpg "2D Structure of 6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7006 | 70.06% |
| Caco-2 | - | 0.8320 | 83.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5765 | 57.65% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7307 | 73.07% |
| P-glycoprotein inhibitior | - | 0.6690 | 66.90% |
| P-glycoprotein substrate | - | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.6936 | 69.36% |
| CYP2C19 inhibition | - | 0.7563 | 75.63% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.7442 | 74.42% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | - | 0.6515 | 65.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.8371 | 83.71% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | + | 0.6982 | 69.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4686 | 46.86% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.7323 | 73.23% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6436 | 64.36% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.8365 | 83.65% |
| Androgen receptor binding | - | 0.6105 | 61.05% |
| Thyroid receptor binding | - | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.7789 | 77.89% |
| Aromatase binding | + | 0.5613 | 56.13% |
| PPAR gamma | + | 0.5868 | 58.68% |
| Honey bee toxicity | - | 0.7761 | 77.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.8845 | 88.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.23% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.74% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.43% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.01% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.58% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.35% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.29% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.71% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.54% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.16% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163017411 |
| LOTUS | LTS0188577 |
| wikiData | Q104193208 |