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Viroisin

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 5b16ba50-f5ec-482a-9bfc-d6095a8bfd78
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 12-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56N8O16S/c1-16(2)26-33(56)45-27(18(4)50)34(57)42-24(13-47)37(59)46-12-25(51)29(52)28(46)35(58)39-17(3)30(53)40-22(31(54)41-23(32(55)44-26)11-38(60,14-48)15-49)10-20-19-8-6-7-9-21(19)43-36(20)63(5,61)62/h6-9,16-18,22-29,43,47-52,60H,10-15H2,1-5H3,(H,39,58)(H,40,53)(H,41,54)(H,42,57)(H,44,55)(H,45,56)
InChI Key JDQNYCQBLILOAN-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56N8O16S
Molecular Weight 913.00 g/mol
Exact Mass 912.35349890 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -6.88
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 10

Synonyms

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74113-57-8
12-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

2D Structure

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2D Structure of Viroisin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6762 67.62%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.3751 37.51%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.7829 78.29%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8635 86.35%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9083 90.83%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.8241 82.41%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.8549 85.49%
CYP3A4 inhibition + 0.5921 59.21%
CYP2C9 inhibition - 0.7048 70.48%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.7683 76.83%
CYP2C8 inhibition + 0.6406 64.06%
CYP inhibitory promiscuity - 0.7405 74.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5578 55.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4437 44.37%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8434 84.34%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6965 69.65%
Acute Oral Toxicity (c) III 0.5541 55.41%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.6680 66.80%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.6129 61.29%
Aromatase binding + 0.6268 62.68%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6851 68.51%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.92% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 97.54% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.07% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.22% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.06% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.50% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL1949 P62937 Cyclophilin A 91.19% 98.57%
CHEMBL255 P29275 Adenosine A2b receptor 89.02% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.89% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.37% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.46% 97.64%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.58% 98.46%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.96% 95.83%
CHEMBL3524 P56524 Histone deacetylase 4 83.94% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.48% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.70% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.89% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.75% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.18% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.48% 96.61%
CHEMBL2535 P11166 Glucose transporter 80.34% 98.75%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.13% 96.31%
CHEMBL3401 O75469 Pregnane X receptor 80.03% 94.73%

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 119538
LOTUS LTS0097710
wikiData Q105125668