Sakyomicin B
| Internal ID | 35064411-9e20-42ef-9e87-3520952e201c |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1(CC2(C=CC3=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(C=CC3=C([C@]2(C(=O)[C@@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O |
| InChI | InChI=1S/C19H16O8/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/h2-6,15,20,23,25-27H,7H2,1H3/t15-,17-,18-,19+/m0/s1 |
| InChI Key | TVRZORMBTKRMAO-DSLXNQLJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O8 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| (2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione |
| RefChem:180870 |
| (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-((2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione |
| 86413-75-4 |
| Sakyomicin A |
| Sakyomicin B |
| 86470-27-1 |
| Benz(a)anthracene-1,7,12(2H)-trione, 3,4,4a,12b-tetrahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-, (2S-(2-alpha,3-beta,4a-alpha,12b-alpha))- |
| SCHEMBL29884585 |
| DTXSID00235572 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.8735 | 87.35% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.8216 | 82.16% |
| P-glycoprotein inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6554 | 65.54% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8303 | 83.03% |
| CYP2C9 inhibition | - | 0.5731 | 57.31% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.8072 | 80.72% |
| CYP1A2 inhibition | - | 0.5145 | 51.45% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.5145 | 51.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8483 | 84.83% |
| Skin irritation | - | 0.5878 | 58.78% |
| Skin corrosion | - | 0.8516 | 85.16% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8704 | 87.04% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | - | 0.5304 | 53.04% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.4375 | 43.75% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | + | 0.6894 | 68.94% |
| Thyroid receptor binding | - | 0.4884 | 48.84% |
| Glucocorticoid receptor binding | + | 0.7339 | 73.39% |
| Aromatase binding | + | 0.6332 | 63.32% |
| PPAR gamma | + | 0.7999 | 79.99% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 97.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.31% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.51% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.40% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.04% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.08% | 96.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.12% | 92.88% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.89% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.32% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.96% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.86% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.13% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.08% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.16% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 3086225 |
| LOTUS | LTS0191359 |
| wikiData | Q77382763 |