Microviridin SD-1634
| Internal ID | d0f6287d-73ad-480b-b62a-7d537b82530a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-2-[[(1S,4S,10S,13S,19S,22R,25S,29R,30R,33S,42S,43S)-30-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-33-(3-carbamimidamidopropyl)-42-hydroxy-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontane-43-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H98N18O24/c1-35(81-69(109)57(36(2)94)82-38(4)95)61(101)91-58-37(3)117-56(99)32-50-66(106)86-49(31-41-33-80-45-12-6-5-11-44(41)45)65(105)84-48-24-25-55(98)116-34-53(67(107)87-50)90-68(108)54-15-10-28-93(54)73(113)51(29-39-16-20-42(96)21-17-39)88-63(103)46(83-62(102)47(85-70(58)110)14-9-27-79-75(76)77)13-7-8-26-78-72(112)60(100)59(92-64(48)104)71(111)89-52(74(114)115)30-40-18-22-43(97)23-19-40/h5-6,11-12,16-23,33,35-37,46-54,57-60,80,94,96-97,100H,7-10,13-15,24-32,34H2,1-4H3,(H,78,112)(H,81,109)(H,82,95)(H,83,102)(H,84,105)(H,85,110)(H,86,106)(H,87,107)(H,88,103)(H,89,111)(H,90,108)(H,91,101)(H,92,104)(H,114,115)(H4,76,77,79)/t35-,36+,37+,46-,47-,48-,49+,50-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1 |
| InChI Key | GNOPPRRGDJSLDP-MWVLJPMCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C75H98N18O24 |
| Molecular Weight | 1635.70 g/mol |
| Exact Mass | 1634.70013606 g/mol |
| Topological Polar Surface Area (TPSA) | 647.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -6.48 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 19 |
| CHEBI:219625 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5955 | 59.55% |
| Caco-2 | - | 0.8632 | 86.32% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8068 | 80.68% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8809 | 88.09% |
| CYP3A4 substrate | + | 0.7595 | 75.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.5966 | 59.66% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.8781 | 87.81% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.8529 | 85.29% |
| CYP2C8 inhibition | + | 0.8477 | 84.77% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7297 | 72.97% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5895 | 58.95% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7940 | 79.40% |
| Acute Oral Toxicity (c) | III | 0.5642 | 56.42% |
| Estrogen receptor binding | - | 0.4765 | 47.65% |
| Androgen receptor binding | + | 0.6910 | 69.10% |
| Thyroid receptor binding | + | 0.7586 | 75.86% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | + | 0.7811 | 78.11% |
| PPAR gamma | + | 0.7826 | 78.26% |
| Honey bee toxicity | - | 0.6132 | 61.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6938 | 69.38% |
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 | 99.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.96% | 96.61% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.40% | 91.81% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 98.31% | 88.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.09% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.40% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.71% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.64% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.56% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.51% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.92% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.67% | 95.89% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.40% | 96.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.31% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.16% | 96.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.98% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.70% | 91.19% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.61% | 83.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.31% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.28% | 82.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 92.02% | 85.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.64% | 93.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.48% | 95.83% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 91.35% | 96.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.03% | 96.03% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 90.95% | 96.33% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.73% | 82.86% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.37% | 96.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.27% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.00% | 97.14% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.76% | 96.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.94% | 90.24% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 87.64% | 99.52% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.32% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.14% | 98.75% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 87.04% | 99.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.85% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.69% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.53% | 98.05% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.38% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.01% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.26% | 93.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.70% | 91.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.45% | 89.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.41% | 91.49% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 82.50% | 97.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.42% | 96.25% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 81.36% | 94.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.52% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.36% | 94.66% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.36% | 89.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.08% | 97.05% |
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 | 139586294 |
| LOTUS | LTS0020547 |
| wikiData | Q77503345 |