(1S,2S)-1,7-dihydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione
| Internal ID | 1e825156-f4dd-4acd-ace9-dfc2b7cc8a51 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S,2S)-1,7-dihydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione |
| SMILES (Canonical) | CC(C)(C1C(C2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O)O |
| SMILES (Isomeric) | CC(C)([C@@H]1[C@H](C2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O)O |
| InChI | InChI=1S/C20H18O7/c1-20(2,26)19-17(25)14-13-10(6-8(7-21)18(14)27-19)16(24)12-9(15(13)23)4-3-5-11(12)22/h3-6,17,19,21-22,25-26H,7H2,1-2H3/t17-,19-/m0/s1 |
| InChI Key | PDGGEMXVDWVFTE-HKUYNNGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2S)-1,7-dihydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4a9996e0-864d-11ee-af0a-0dad7df26fa1.jpg "2D Structure of (1S,2S)-1,7-dihydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.7861 | 78.61% |
| Blood Brain Barrier | - | 0.5395 | 53.95% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | + | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.8914 | 89.14% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6200 | 62.00% |
| P-glycoprotein inhibitior | - | 0.5436 | 54.36% |
| P-glycoprotein substrate | - | 0.7176 | 71.76% |
| CYP3A4 substrate | + | 0.6005 | 60.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8165 | 81.65% |
| CYP3A4 inhibition | - | 0.8413 | 84.13% |
| CYP2C9 inhibition | + | 0.7400 | 74.00% |
| CYP2C19 inhibition | - | 0.6242 | 62.42% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | + | 0.7113 | 71.13% |
| CYP2C8 inhibition | - | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | + | 0.7217 | 72.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.6121 | 61.21% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7506 | 75.06% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7353 | 73.53% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6417 | 64.17% |
| Acute Oral Toxicity (c) | III | 0.6154 | 61.54% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.5391 | 53.91% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.8615 | 86.15% |
| Aromatase binding | + | 0.6421 | 64.21% |
| PPAR gamma | + | 0.8528 | 85.28% |
| Honey bee toxicity | - | 0.8885 | 88.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9563 | 95.63% |
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 | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.67% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.74% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.27% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.72% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.46% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.61% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.58% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.90% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.49% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.21% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163031949 |
| LOTUS | LTS0268098 |
| wikiData | Q105206467 |