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Viscosinamide C

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 421a6aa8-55fc-45a1-9a0e-fa1363220727
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-3,9,15-tris(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]-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H96N10O15/c1-13-14-15-16-17-18-34(67)25-43(69)56-36(21-28(2)3)47(71)57-35(19-20-42(55)68)46(70)64-45-33(12)79-54(78)39(24-31(8)9)60-51(75)41(27-66)62-48(72)37(22-29(4)5)58-50(74)40(26-65)61-49(73)38(23-30(6)7)59-52(76)44(32(10)11)63-53(45)77/h28-41,44-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,75)(H,61,73)(H,62,72)(H,63,77)(H,64,70)/t33-,34-,35-,36+,37+,38+,39+,40-,41-,44-,45-/m1/s1
InChI Key SXJSNTZDISIONM-VESOLIDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H96N10O15
Molecular Weight 1125.40 g/mol
Exact Mass 1124.70566239 g/mol
Topological Polar Surface Area (TPSA) 392.00 Ų
XlogP 4.50
Atomic LogP (AlogP) -0.50
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Viscosinamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4266 42.66%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9621 96.21%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.8948 89.48%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 0.6105 61.05%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.7093 70.93%
CYP2C9 inhibition - 0.9428 94.28%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.9358 93.58%
CYP2C8 inhibition + 0.5934 59.34%
CYP inhibitory promiscuity - 0.9909 99.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7880 78.80%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6435 64.35%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5022 50.22%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4819 48.19%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7507 75.07%
Androgen receptor binding + 0.6715 67.15%
Thyroid receptor binding - 0.5183 51.83%
Glucocorticoid receptor binding + 0.6203 62.03%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6542 65.42%
Fish aquatic toxicity - 0.5076 50.76%

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
CHEMBL3837 P07711 Cathepsin L 99.78% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.91% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.77% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.47% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.42% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.38% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.93% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.50% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.30% 97.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.08% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.05% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.91% 96.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.41% 96.90%
CHEMBL4801 P29466 Caspase-1 91.09% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.82% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.05% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.69% 90.08%
CHEMBL299 P17252 Protein kinase C alpha 89.64% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.43% 89.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.88% 97.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.43% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 87.74% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.56% 92.32%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.92% 97.14%
CHEMBL236 P41143 Delta opioid receptor 86.77% 99.35%
CHEMBL1949 P62937 Cyclophilin A 86.67% 98.57%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.24% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 85.67% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.52% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.06% 92.88%
CHEMBL259 P32245 Melanocortin receptor 4 83.72% 95.38%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.59% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.14% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.02% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 82.56% 90.20%
CHEMBL340 P08684 Cytochrome P450 3A4 82.53% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.94% 94.80%
CHEMBL2996 Q05655 Protein kinase C delta 81.16% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.69% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.18% 88.42%

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 139584795
LOTUS LTS0265567
wikiData Q77375965