Spiruchostatin B
| Internal ID | b5743b2d-dc6e-429f-b548-3d5870483464 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12?,13-,14?,15-,16?,19?/m1/s1 |
| InChI Key | MJHZJODQLYCXHE-MIPJXIAYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C21H33N3O6S2 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.18107813 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5755 | 57.55% |
| Caco-2 | - | 0.8145 | 81.45% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6449 | 64.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8228 | 82.28% |
| P-glycoprotein inhibitior | - | 0.4637 | 46.37% |
| P-glycoprotein substrate | + | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.6566 | 65.66% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.8354 | 83.54% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.8474 | 84.74% |
| CYP2C8 inhibition | - | 0.5764 | 57.64% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7284 | 72.84% |
| Nephrotoxicity | - | 0.7200 | 72.00% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | + | 0.6089 | 60.89% |
| Androgen receptor binding | + | 0.5562 | 55.62% |
| Thyroid receptor binding | - | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | - | 0.5430 | 54.30% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.7585 | 75.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8507 | 85.07% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 99.10% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.55% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.46% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.03% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.92% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.40% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.24% | 96.90% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.78% | 95.56% |
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 | 139586641 |
| LOTUS | LTS0115883 |
| wikiData | Q77510998 |