(3S,4aS,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 4db8e587-1e3f-4595-bb0d-0783bdd44b27 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (3S,4aS,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1(CC(=O)C2(C3=C(CCC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| SMILES (Isomeric) | C[C@]1(CC(=O)[C@@]2(C3=C(CC[C@@]2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| InChI | InChI=1S/C19H18O7/c1-17(24)7-12(21)19(26)14-10(5-6-18(19,25)8-17)15(22)13-9(16(14)23)3-2-4-11(13)20/h2-4,20,24-26H,5-8H2,1H3/t17-,18+,19+/m1/s1 |
| InChI Key | GUYWBYSVTCSING-QYZOEREBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,4aS,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3s4as12bs-34a812b-tetrahydroxy-3-methyl-2456-tetrahydrobenzoaanthracene-1712-trione.jpg "2D Structure of (3S,4aS,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.7340 | 73.40% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8223 | 82.23% |
| OATP2B1 inhibitior | - | 0.7013 | 70.13% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9137 | 91.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6515 | 65.15% |
| BSEP inhibitior | - | 0.7494 | 74.94% |
| P-glycoprotein inhibitior | - | 0.9177 | 91.77% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.8632 | 86.32% |
| CYP2C9 inhibition | - | 0.7717 | 77.17% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.5072 | 50.72% |
| CYP2C8 inhibition | - | 0.7387 | 73.87% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5540 | 55.40% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.6975 | 69.75% |
| Skin irritation | - | 0.5749 | 57.49% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6391 | 63.91% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.7375 | 73.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.4471 | 44.71% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.7532 | 75.32% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.8375 | 83.75% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.14% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.13% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.69% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.71% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.95% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.17% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.43% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.67% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10338434 |
| LOTUS | LTS0091668 |
| wikiData | Q105020836 |