Solonamide B
| Internal ID | fed4e9d3-2e87-40e7-8b34-f4efe765612e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9R,12S,16R)-12-benzyl-6-methyl-3,9-bis(2-methylpropyl)-16-pentyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2 |
| InChI | InChI=1S/C32H50N4O6/c1-7-8-10-15-24-19-28(37)34-26(18-23-13-11-9-12-14-23)31(40)35-25(16-20(2)3)30(39)33-22(6)29(38)36-27(17-21(4)5)32(41)42-24/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t22-,24-,25-,26+,27+/m1/s1 |
| InChI Key | HDDHDDSDLAXXTL-MATSHLKWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H50N4O6 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.37303533 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6989 | 69.89% |
| OATP2B1 inhibitior | - | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.8834 | 88.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | + | 0.8275 | 82.75% |
| P-glycoprotein substrate | + | 0.8654 | 86.54% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.9270 | 92.70% |
| CYP2C8 inhibition | + | 0.4502 | 45.02% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6748 | 67.48% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6955 | 69.55% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5650 | 56.50% |
| Acute Oral Toxicity (c) | III | 0.6748 | 67.48% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.7022 | 70.22% |
| Thyroid receptor binding | + | 0.5137 | 51.37% |
| Glucocorticoid receptor binding | + | 0.7676 | 76.76% |
| Aromatase binding | + | 0.5844 | 58.44% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.8951 | 89.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9376 | 93.76% |
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 | 99.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.43% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.27% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.31% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.35% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.95% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.87% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.76% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.23% | 91.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.65% | 82.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.95% | 94.45% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.91% | 98.89% |
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 | 122203643 |
| LOTUS | LTS0125610 |
| wikiData | Q75065734 |