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Microviridin K

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a41e979b-4c41-436e-8887-1cdbd2df40a7
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[30-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylsulfanylethyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CCSC)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C
SMILES (Isomeric) CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CCSC)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C
InChI InChI=1S/C83H103N17O25S/c1-42-70(99-78(117)59(37-65(84)105)89-67(107)40-87-71(110)57(88-43(2)101)33-44-13-19-48(102)20-14-44)81(120)93-56(29-32-126-3)75(114)90-53-11-6-7-30-85-66(106)27-25-54(74(113)97-62(83(122)123)35-46-17-23-50(104)24-18-46)91-73(112)55-26-28-68(108)124-41-63(98-80(119)64-12-8-31-100(64)82(121)61(96-72(53)111)34-45-15-21-49(103)22-16-45)79(118)95-60(38-69(109)125-42)77(116)94-58(76(115)92-55)36-47-39-86-52-10-5-4-9-51(47)52/h4-5,9-10,13-24,39,42,53-64,70,86,102-104H,6-8,11-12,25-38,40-41H2,1-3H3,(H2,84,105)(H,85,106)(H,87,110)(H,88,101)(H,89,107)(H,90,114)(H,91,112)(H,92,115)(H,93,120)(H,94,116)(H,95,118)(H,96,111)(H,97,113)(H,98,119)(H,99,117)(H,122,123)
InChI Key FNVONONIUIBRLO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C83H103N17O25S
Molecular Weight 1770.90 g/mol
Exact Mass 1769.70317301 g/mol
Topological Polar Surface Area (TPSA) 663.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -4.03
H-Bond Acceptor 25
H-Bond Donor 20
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Microviridin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7060 70.60%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4730 47.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8008 80.08%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8756 87.56%
CYP3A4 substrate + 0.7625 76.25%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8511 85.11%
CYP3A4 inhibition - 0.6773 67.73%
CYP2C9 inhibition - 0.8746 87.46%
CYP2C19 inhibition - 0.8918 89.18%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition - 0.9238 92.38%
CYP2C8 inhibition + 0.8545 85.45%
CYP inhibitory promiscuity - 0.8569 85.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5817 58.17%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7193 71.93%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7811 78.11%
Acute Oral Toxicity (c) III 0.5276 52.76%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.6552 65.52%
Thyroid receptor binding + 0.7677 76.77%
Glucocorticoid receptor binding + 0.8306 83.06%
Aromatase binding + 0.8078 80.78%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.6120 61.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8541 85.41%

Targets

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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 99.87% 91.11%
CHEMBL4644 P41968 Melanocortin receptor 3 98.89% 99.52%
CHEMBL1255126 O15151 Protein Mdm4 98.78% 90.20%
CHEMBL259 P32245 Melanocortin receptor 4 98.71% 95.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.53% 97.64%
CHEMBL4608 P33032 Melanocortin receptor 5 98.25% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.85% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.00% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.77% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.65% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.01% 88.56%
CHEMBL2535 P11166 Glucose transporter 94.39% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.32% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.82% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.24% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.20% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.64% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.54% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.43% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.89% 82.86%
CHEMBL4040 P28482 MAP kinase ERK2 90.81% 83.82%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.49% 96.31%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.84% 96.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.20% 89.50%
CHEMBL1293287 P14735 Insulin-degrading enzyme 89.05% 88.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.54% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.23% 91.81%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.13% 96.28%
CHEMBL255 P29275 Adenosine A2b receptor 87.81% 98.59%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.57% 98.24%
CHEMBL1914 P06276 Butyrylcholinesterase 87.53% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.48% 95.83%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 87.09% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.99% 99.15%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.34% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.43% 93.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.29% 89.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.22% 90.71%
CHEMBL3891 P07384 Calpain 1 82.19% 93.04%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.15% 100.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.24% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.91% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.31% 98.05%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.26% 96.69%
CHEMBL2514 O95665 Neurotensin receptor 2 80.15% 100.00%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 146684736
LOTUS LTS0153743
wikiData Q104998572