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Viscosin

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 d5c14d5e-281e-4544-8c04-ff632703a137
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35+,36-,37-,38-,39+,40+,43+,44-,45+/m0/s1
InChI Key QYEWAEAWMXRMHB-YFTUCIGFSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C54H95N9O16
Molecular Weight 1126.40 g/mol
Exact Mass 1125.68967798 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 27

Synonyms

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27127-62-4
085QZ2A9M9
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
NSC628866
UNII-085QZ2A9M9
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-9,15-diisobutyl-18-isopropyl-22-methyl-3-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
VISCOSIN [MI]
CHEMBL4059769
DTXSID40181589
Q27236372
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Viscosin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.8751 87.51%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.9408 94.08%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.6153 61.53%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3849 38.49%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5397 53.97%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5876 58.76%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.6529 65.29%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding + 0.6475 64.75%
Aromatase binding + 0.6619 66.19%
PPAR gamma + 0.7700 77.00%
Honey bee toxicity - 0.7646 76.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5865 58.65%
Fish aquatic toxicity - 0.4210 42.10%

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 99.81% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.07% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.14% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.94% 92.08%
CHEMBL4801 P29466 Caspase-1 96.73% 96.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.13% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.68% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 94.45% 89.63%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.20% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.09% 90.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.02% 96.00%
CHEMBL3468 P55210 Caspase-7 91.81% 95.68%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.09% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.73% 91.81%
CHEMBL1255126 O15151 Protein Mdm4 90.52% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.23% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.61% 95.00%
CHEMBL3776 Q14790 Caspase-8 89.60% 97.06%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.79% 89.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.38% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 88.22% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.08% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.01% 97.14%
CHEMBL1949 P62937 Cyclophilin A 86.41% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 85.53% 94.75%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.25% 93.85%
CHEMBL5255 O00206 Toll-like receptor 4 85.16% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.53% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 84.43% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.42% 98.10%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.95% 92.32%
CHEMBL236 P41143 Delta opioid receptor 83.71% 99.35%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.69% 94.66%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.61% 96.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.51% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.89% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.70% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.45% 97.64%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.29% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.11% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.83% 90.24%
CHEMBL1801 P00747 Plasminogen 81.73% 92.44%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 81.62% 85.00%
CHEMBL299 P17252 Protein kinase C alpha 80.71% 98.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.29% 98.33%

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 72937
LOTUS LTS0109048
wikiData Q27236372