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Viscosinamide D

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 d7dc8440-0461-4406-806c-1b3e91f30d4f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(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]-2-[[(2S)-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H100N10O15/c1-13-15-16-17-18-19-20-21-36(69)27-44(71)58-38(24-30(3)4)49(73)59-37(22-23-43(57)70)48(72)66-47-35(12)81-56(80)46(34(11)14-2)65-53(77)42(29-68)63-50(74)39(25-31(5)6)60-52(76)41(28-67)62-51(75)40(26-32(7)8)61-54(78)45(33(9)10)64-55(47)79/h30-42,45-47,67-69H,13-29H2,1-12H3,(H2,57,70)(H,58,71)(H,59,73)(H,60,76)(H,61,78)(H,62,75)(H,63,74)(H,64,79)(H,65,77)(H,66,72)/t34-,35+,36+,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1
InChI Key ZLHJDOAKLJLINH-GHIKHUDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H100N10O15
Molecular Weight 1153.50 g/mol
Exact Mass 1152.73696252 g/mol
Topological Polar Surface Area (TPSA) 392.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Viscosinamide D

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 - 0.8597 85.97%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4266 42.66%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8288 82.88%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.8945 89.45%
CYP3A4 substrate + 0.7009 70.09%
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 + 0.6269 62.69%
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 - 0.8966 89.66%
Skin irritation - 0.7880 78.80%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6658 66.58%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5147 51.47%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5539 55.39%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.6653 66.53%
Thyroid receptor binding - 0.5330 53.30%
Glucocorticoid receptor binding + 0.6469 64.69%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.7511 75.11%
Biodegradation - 0.7500 75.00%
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 99.64% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.60% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.88% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.74% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.38% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.76% 96.47%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.63% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.31% 91.81%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.88% 97.23%
CHEMBL230 P35354 Cyclooxygenase-2 93.68% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.36% 97.29%
CHEMBL4801 P29466 Caspase-1 92.40% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.39% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.69% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.35% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.62% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.17% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.06% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.91% 89.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.90% 96.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.82% 96.11%
CHEMBL299 P17252 Protein kinase C alpha 88.36% 98.03%
CHEMBL1949 P62937 Cyclophilin A 88.32% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 86.78% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.94% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.99% 92.88%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.83% 92.32%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.39% 94.80%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.57% 90.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.53% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.44% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 82.23% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 82.01% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.83% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.48% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.47% 88.42%
CHEMBL1937 Q92769 Histone deacetylase 2 80.28% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.17% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586626
LOTUS LTS0265031
wikiData Q77510629