Sakyomicin D
| Internal ID | 10cc168b-afd3-444c-bfd7-5b8477157a39 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2S,3S,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1(CC2(CCC3=C(C2(C(=O)C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O |
| SMILES (Isomeric) | C[C@@]1(C[C@@]2(CCC3=C([C@@]2(C(=O)[C@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O |
| InChI | InChI=1S/C19H18O8/c1-17(25)7-18(26)6-5-9-12(19(18,27)16(24)15(17)23)14(22)8-3-2-4-10(20)11(8)13(9)21/h2-4,15,20,23,25-27H,5-7H2,1H3/t15-,17+,18-,19+/m1/s1 |
| InChI Key | UQVQAGIDTKKVTM-LULLPPNCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 86413-77-6 |
| (2S,3S,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione |
| DTXSID80235535 |
| Benz(a)anthracene-1,7,12(2H)-trione, 3,4,4a,5,6,12b-hexahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-, (2S-(2alpha,3beta,4aalpha,12balpha))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.7052 | 70.52% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7015 | 70.15% |
| BSEP inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein inhibitior | - | 0.9289 | 92.89% |
| P-glycoprotein substrate | - | 0.6290 | 62.90% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.7895 | 78.95% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.8234 | 82.34% |
| CYP2C9 inhibition | - | 0.6930 | 69.30% |
| CYP2C19 inhibition | - | 0.7161 | 71.61% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | + | 0.5281 | 52.81% |
| CYP2C8 inhibition | - | 0.7380 | 73.80% |
| CYP inhibitory promiscuity | - | 0.8797 | 87.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5292 | 52.92% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8591 | 85.91% |
| Skin irritation | - | 0.5779 | 57.79% |
| Skin corrosion | - | 0.8891 | 88.91% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7601 | 76.01% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6628 | 66.28% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5593 | 55.93% |
| Acute Oral Toxicity (c) | III | 0.4856 | 48.56% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.7313 | 73.13% |
| Honey bee toxicity | - | 0.9016 | 90.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 98.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.91% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.15% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.05% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.47% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.72% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.06% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.86% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.85% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.87% | 96.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.86% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.19% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.22% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.91% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.84% | 93.99% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.79% | 95.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.18% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135222 |
| LOTUS | LTS0267138 |
| wikiData | Q83117418 |