Veraguamide I, (rel)-
| Internal ID | 45eed795-264e-4c76-b197-dac01a8ec911 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,13R,16S,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | CCCCCC1C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)O1)C(C)C)C)C(C)CC)C(C)C)C)C(C)C)C |
| SMILES (Isomeric) | CCCCC[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)C(C)C)C)[C@@H](C)CC)C(C)C)C)C(C)C)C |
| InChI | InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1 |
| InChI Key | DOBIBZDFHDCVHA-AVCHBABLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H64N4O8 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.47241501 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Tetrahydroveraguamide A |
| Veraguamide I, (rel)- |
| CHEMBL1783474 |
| Q27135797 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4890 | 48.90% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6059 | 60.59% |
| P-glycoprotein inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein substrate | + | 0.8020 | 80.20% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | + | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.9691 | 96.91% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8520 | 85.20% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.8700 | 87.00% |
| CYP2C8 inhibition | - | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.9824 | 98.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7998 | 79.98% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6919 | 69.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5320 | 53.20% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8884 | 88.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4910 | 49.10% |
| Acute Oral Toxicity (c) | III | 0.7325 | 73.25% |
| Estrogen receptor binding | + | 0.7193 | 71.93% |
| Androgen receptor binding | + | 0.6761 | 67.61% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | + | 0.6883 | 68.83% |
| Aromatase binding | + | 0.6638 | 66.38% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5704 | 57.04% |
| Fish aquatic toxicity | - | 0.4111 | 41.11% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.16% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.21% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.01% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.69% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.27% | 82.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.32% | 99.18% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.09% | 91.76% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.01% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.63% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.59% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.60% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.26% | 94.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.98% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.95% | 95.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.36% | 95.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.26% | 98.59% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.09% | 92.12% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.46% | 93.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.40% | 98.57% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 85.26% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.90% | 97.79% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.47% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.43% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.16% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.17% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.10% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.16% | 92.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.11% | 95.58% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.93% | 96.39% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.45% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355570 |
| LOTUS | LTS0033676 |
| wikiData | Q27135797 |