Veraguamide H
| Internal ID | 2664ce65-c3aa-46d1-9a91-b926c5d22f05 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41) |
| InChI Key | ORNJUOMQOSTPOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58N4O8 |
| Molecular Weight | 674.90 g/mol |
| Exact Mass | 674.42546482 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| DTXSID901047361 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7326 | 73.26% |
| Caco-2 | - | 0.7894 | 78.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4981 | 49.81% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6920 | 69.20% |
| P-glycoprotein inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein substrate | + | 0.7656 | 76.56% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.9449 | 94.49% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.6973 | 69.73% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5529 | 55.29% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6257 | 62.57% |
| Acute Oral Toxicity (c) | III | 0.6915 | 69.15% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.6209 | 62.09% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | + | 0.6581 | 65.81% |
| PPAR gamma | + | 0.6724 | 67.24% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5998 | 59.98% |
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 | 99.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.06% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.86% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.68% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.97% | 94.66% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 94.75% | 91.76% |
| CHEMBL228 | P31645 | Serotonin transporter | 94.01% | 95.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.61% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.42% | 97.05% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.71% | 92.12% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.44% | 93.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.22% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.13% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.70% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.59% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.81% | 98.57% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.17% | 95.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.08% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.64% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.09% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.80% | 95.62% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.66% | 95.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.47% | 94.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.32% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.38% | 98.33% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.27% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.89% | 95.36% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.38% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53355787 |
| LOTUS | LTS0156349 |
| wikiData | Q77280289 |