Microviridin C
| Internal ID | 2f7a1b91-c16a-41ce-a3c5-029a0f906cc3 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S,3R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C85H110N16O25/c1-44(2)35-59-77(115)90-56-19-12-13-33-86-67(107)31-29-57(76(114)97-64(85(123)124)38-50-23-27-54(106)28-24-50)91-75(113)58(30-32-69(109)125-6)92-78(116)61(40-52-39-51-17-10-11-18-55(51)89-52)93-79(117)62(94-80(118)65(43-102)98-81(119)66-20-14-34-101(66)84(122)63(96-74(56)112)37-49-21-25-53(105)26-22-49)41-70(110)126-46(4)72(83(121)95-59)100-82(120)71(45(3)103)99-68(108)42-87-73(111)60(88-47(5)104)36-48-15-8-7-9-16-48/h7-11,15-18,21-28,39,44-46,56-66,71-72,89,102-103,105-106H,12-14,19-20,29-38,40-43H2,1-6H3,(H,86,107)(H,87,111)(H,88,104)(H,90,115)(H,91,113)(H,92,116)(H,93,117)(H,94,118)(H,95,121)(H,96,112)(H,97,114)(H,98,119)(H,99,108)(H,100,120)(H,123,124)/t45-,46-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,72+/m1/s1 |
| InChI Key | WMSHUAZOBJFDIH-MJWXGQQYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C85H110N16O25 |
| Molecular Weight | 1755.90 g/mol |
| Exact Mass | 1754.78280306 g/mol |
| Topological Polar Surface Area (TPSA) | 614.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -3.33 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 25 |
| RefChem:158814 |
| ((3S,6S,9S,12S,15S,24S,27S,32aS,35S,38S,39R)-9-((1H-indol-2-yl)methyl)-38-((2S,3R)-2-(2-((S)-2-acetamido-3-phenylpropanamido)acetamido)-3-hydroxybutanamido)-27-(4-hydroxybenzyl)-3-(hydroxymethyl)-35-isobutyl-12-(3-methoxy-3-oxopropyl)-39-methyl-1,4,7,10,13,18,25,28,34,37,41-undecaoxodotriacontahydro-24,6-(epiminoethanoiminopropanooxyethano)pyrrolo(1,2-d)(1,4,7,10,13,16,19,24)octaazacyclotriacontine-15-carbonyl)-L-tyrosine |
| ((3S,6S,9S,12S,15S,24S,27S,32aS,35S,38S,39R)-9-((1H-indol-2-yl)methyl)-38-((2S,3R)-2-(2-((S)-2-acetamido-3-phenylpropanamido)acetamido)-3-hydroxybutanamido)-27-(4-hydroxybenzyl)-3-(hydroxymethyl)-35-isobutyl-12-(3-methoxy-3-oxopropyl)-39-methyl-1,4,7,10,13,18,25,28,34,37,41-undecaoxodotriacontahydro-24,6-(epiminoethanoiminopropanooxyethano)pyrrolo[1,2-d][1,4,7,10,13,16,19,24]octaazacyclotriacontine-15-carbonyl)-L-tyrosine |
| (2S)-2-((((1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-(((2S,3R)-1,3-dihydroxy-2-((1-hydroxy-2-(((2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene)amino)ethylidene)amino)butylidene)amino)-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-((4-hydroxyphenyl)methyl)-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo(17.14.10.024,28)tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl)-hydroxymethylidene)amino)-3-(4-hydroxyphenyl)propanoic acid |
| (2S)-2-(((1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-(((2S,3R)-2-((2-(((2S)-2-acetamido-3-phenylpropanoyl)amino)acetyl)amino)-3-hydroxybutanoyl)amino)-31-(hydroxymethyl)-22-((4-hydroxyphenyl)methyl)-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo(17.14.10.024,28)tritetracontane-10-carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid |
| (2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S,3R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| (2S)-2-[[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S,3R)-1,3-dihydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-phenylpropylidene]amino]ethylidene]amino]butylidene]amino]-2,5,8,13,20,29,32,39,42-nonahydroxy-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-2-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid |
| CHEBI:207756 |
| DTXSID801334791 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7601 | 76.01% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.3423 | 34.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9691 | 96.91% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8687 | 86.87% |
| CYP3A4 substrate | + | 0.7613 | 76.13% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.5736 | 57.36% |
| CYP2C9 inhibition | - | 0.8190 | 81.90% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.9428 | 94.28% |
| CYP2C8 inhibition | + | 0.8592 | 85.92% |
| CYP inhibitory promiscuity | - | 0.6138 | 61.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7326 | 73.26% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5040 | 50.40% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.5897 | 58.97% |
| Estrogen receptor binding | - | 0.4753 | 47.53% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.7773 | 77.73% |
| Glucocorticoid receptor binding | + | 0.8322 | 83.22% |
| Aromatase binding | + | 0.7983 | 79.83% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.6169 | 61.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.45% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.88% | 92.97% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 98.53% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.50% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 98.21% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.67% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.64% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.39% | 96.61% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.36% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.63% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.90% | 95.83% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.70% | 95.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.50% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.52% | 93.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.19% | 88.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.06% | 89.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.93% | 89.67% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.79% | 96.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.56% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.03% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.59% | 91.19% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.36% | 96.85% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.26% | 93.00% |
| CHEMBL1801 | P00747 | Plasminogen | 89.24% | 92.44% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 89.13% | 97.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.31% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.52% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.21% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.13% | 96.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.67% | 95.89% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 83.67% | 93.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.05% | 85.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.71% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.61% | 99.52% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.52% | 99.15% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.36% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.82% | 94.75% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.66% | 96.25% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.63% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 80.81% | 93.92% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.72% | 95.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.37% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16142910 |
| LOTUS | LTS0144800 |
| wikiData | Q104203121 |