Microviridin SD-1652
| Internal ID | 228893a9-7524-4398-8656-3361d09a365c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(1S,4S,10S,13S,20S,21S,24S,27R,30S)-13-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-30-(carboxymethyl)-20-hydroxy-10-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-3,9,12,19,23,26,29,32,35-nonaoxo-34-oxa-2,8,11,18,22,25,28,31-octazatricyclo[22.8.5.04,8]heptatriacontane-21-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H100N18O25/c1-35(81-69(111)57(36(2)94)82-38(4)96)61(103)91-58(37(3)95)70(112)85-47(14-9-27-79-75(76)77)62(104)83-46-13-7-8-26-78-72(114)60(102)59(71(113)89-52(74(116)117)30-40-18-22-43(98)23-19-40)92-64(106)48-24-25-56(101)118-34-53(90-68(110)54-15-10-28-93(54)73(115)51(88-63(46)105)29-39-16-20-42(97)21-17-39)67(109)87-50(32-55(99)100)66(108)86-49(65(107)84-48)31-41-33-80-45-12-6-5-11-44(41)45/h5-6,11-12,16-23,33,35-37,46-54,57-60,80,94-95,97-98,102H,7-10,13-15,24-32,34H2,1-4H3,(H,78,114)(H,81,111)(H,82,96)(H,83,104)(H,84,107)(H,85,112)(H,86,108)(H,87,109)(H,88,105)(H,89,113)(H,90,110)(H,91,103)(H,92,106)(H,99,100)(H,116,117)(H4,76,77,79)/t35-,36+,37+,46-,47-,48-,49+,50-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1 |
| InChI Key | XALWEAUOGIUOSS-MWVLJPMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C75H100N18O25 |
| Molecular Weight | 1653.70 g/mol |
| Exact Mass | 1652.71070075 g/mol |
| Topological Polar Surface Area (TPSA) | 678.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -6.96 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6733 | 67.33% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.5606 | 56.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8157 | 81.57% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8830 | 88.30% |
| CYP3A4 substrate | + | 0.7621 | 76.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.6702 | 67.02% |
| CYP2C9 inhibition | - | 0.9146 | 91.46% |
| CYP2C19 inhibition | - | 0.8977 | 89.77% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.8393 | 83.93% |
| CYP2C8 inhibition | + | 0.8415 | 84.15% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7311 | 73.11% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | - | 0.5190 | 51.90% |
| Androgen receptor binding | + | 0.6706 | 67.06% |
| Thyroid receptor binding | + | 0.7999 | 79.99% |
| Glucocorticoid receptor binding | + | 0.8396 | 83.96% |
| Aromatase binding | + | 0.8019 | 80.19% |
| PPAR gamma | + | 0.7884 | 78.84% |
| Honey bee toxicity | - | 0.6163 | 61.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6628 | 66.28% |
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 | 100.00% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.75% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.70% | 91.11% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 99.31% | 88.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.58% | 91.81% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.47% | 96.61% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.29% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.22% | 90.08% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.16% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.65% | 97.64% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.65% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.57% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.41% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.78% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.27% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.01% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.90% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.68% | 96.31% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.38% | 96.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.26% | 95.89% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.90% | 96.28% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.47% | 98.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.30% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.74% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.60% | 90.20% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.20% | 83.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.10% | 97.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.80% | 98.59% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.63% | 96.03% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.35% | 88.42% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 92.34% | 96.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.45% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.26% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.17% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.72% | 98.75% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 89.96% | 96.21% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.14% | 96.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.86% | 98.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.28% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.12% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.94% | 95.83% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.69% | 94.66% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.41% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.72% | 82.86% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.66% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.53% | 91.71% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.06% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.85% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.13% | 93.03% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.13% | 96.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.78% | 95.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.60% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.58% | 89.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.97% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.87% | 98.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.19% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.14% | 96.90% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.00% | 82.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.79% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.42% | 93.00% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 82.37% | 98.33% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.36% | 99.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.67% | 99.35% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 81.62% | 94.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.69% | 99.15% |
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 | 139585976 |
| LOTUS | LTS0008035 |
| wikiData | Q77496110 |