Microviridin H
| Internal ID | 5f49e2d9-06be-49c3-8afc-df8392837757 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-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) | CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O1)NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C8CCCN8C(=O)C(CC9=CC=C(C=C9)O)NC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C |
| InChI | InChI=1S/C89H115N17O26/c1-46(2)38-62-80(120)94-58-14-8-9-35-91-72(113)33-30-60(78(118)102-67(89(129)130)41-51-21-27-55(111)28-22-51)95-77(117)61(31-34-73(114)131-5)96-81(121)63(42-52-44-92-57-13-7-6-12-56(52)57)98-82(122)64(99-83(123)68(45-107)103-85(125)70-16-11-37-106(70)88(128)66(101-76(58)116)40-50-19-25-54(110)26-20-50)43-74(115)132-47(3)75(86(126)100-62)104-79(119)59(29-32-71(90)112)97-84(124)69-15-10-36-105(69)87(127)65(93-48(4)108)39-49-17-23-53(109)24-18-49/h6-7,12-13,17-28,44,46-47,58-70,75,92,107,109-111H,8-11,14-16,29-43,45H2,1-5H3,(H2,90,112)(H,91,113)(H,93,108)(H,94,120)(H,95,117)(H,96,121)(H,97,124)(H,98,122)(H,99,123)(H,100,126)(H,101,116)(H,102,118)(H,103,125)(H,104,119)(H,129,130)/t47-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,75+/m1/s1 |
| InChI Key | UGNBQCBVWHMOCX-PIDJHHABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C89H115N17O26 |
| Molecular Weight | 1839.00 g/mol |
| Exact Mass | 1837.81991684 g/mol |
| Topological Polar Surface Area (TPSA) | 649.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.87 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 26 |
| RefChem:158817 |
| (2S)-2-(((1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-(((2S)-2-(((2S)-1-((2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carbonyl)amino)-5-amino-5-oxopentanoyl)amino)-31-(hydroxymethyl)-22-((4-hydroxyphenyl)methyl)-4-(1H-indol-3-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)-2-[[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-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 |
| (S)-2-((3S,6S,9S,12S,15S,24S,27S,32aS,35S,38S,39R)-9-((1H-indol-3-yl)methyl)-38-((S)-2-((S)-1-((S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-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-carboxamido)-3-(4-hydroxyphenyl)propanoic acid |
| (S)-2-((3S,6S,9S,12S,15S,24S,27S,32aS,35S,38S,39R)-9-((1H-indol-3-yl)methyl)-38-((S)-2-((S)-1-((S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-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-carboxamido)-3-(4-hydroxyphenyl)propanoic acid |
| CHEBI:211599 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6881 | 68.81% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4357 | 43.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8717 | 87.17% |
| CYP3A4 substrate | + | 0.7660 | 76.60% |
| CYP2C9 substrate | - | 0.7946 | 79.46% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | + | 0.5144 | 51.44% |
| CYP2C9 inhibition | - | 0.8196 | 81.96% |
| CYP2C19 inhibition | - | 0.8208 | 82.08% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | - | 0.9518 | 95.18% |
| CYP2C8 inhibition | + | 0.8490 | 84.90% |
| CYP inhibitory promiscuity | - | 0.7316 | 73.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7173 | 71.73% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5076 | 50.76% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.5535 | 55.35% |
| Estrogen receptor binding | - | 0.5294 | 52.94% |
| Androgen receptor binding | + | 0.7018 | 70.18% |
| Thyroid receptor binding | + | 0.8078 | 80.78% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.8207 | 82.07% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.6040 | 60.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 | 99.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.89% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.41% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.39% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.90% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.99% | 90.08% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 97.84% | 99.52% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.78% | 90.20% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.57% | 92.12% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.54% | 91.81% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.47% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.97% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.78% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.37% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.05% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.84% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.66% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.49% | 92.97% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.27% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.11% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.48% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 93.96% | 97.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.91% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.77% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.63% | 95.83% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.33% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.08% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.34% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.00% | 98.24% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.72% | 100.00% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 90.44% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.19% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.15% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.99% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.47% | 83.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.32% | 96.11% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.27% | 97.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.34% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.98% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.90% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.40% | 82.69% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.38% | 95.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.11% | 92.32% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.21% | 94.66% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.14% | 82.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.80% | 90.17% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.66% | 90.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.58% | 95.71% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 82.27% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.22% | 99.15% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.14% | 82.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.95% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.77% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.57% | 93.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.46% | 96.39% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.03% | 94.75% |
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 | 16139228 |
| LOTUS | LTS0119484 |
| wikiData | Q77521236 |