PlantaeDB Logo
Login Sign-up

Viscosinamide B

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

Top
Internal ID 1ce837ed-bcfc-4b36-b395-e150cbbb4f10
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-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(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/C53H94N10O15/c1-13-14-15-16-17-18-33(66)24-41(68)55-35(21-27(2)3)46(70)56-34(19-20-40(54)67)45(69)63-44-32(12)78-53(77)43(31(10)11)62-50(74)39(26-65)60-47(71)36(22-28(4)5)57-49(73)38(25-64)59-48(72)37(23-29(6)7)58-51(75)42(30(8)9)61-52(44)76/h27-39,42-44,64-66H,13-26H2,1-12H3,(H2,54,67)(H,55,68)(H,56,70)(H,57,73)(H,58,75)(H,59,72)(H,60,71)(H,61,76)(H,62,74)(H,63,69)/t32-,33-,34-,35+,36+,37+,38-,39-,42-,43+,44-/m1/s1
InChI Key QMZPYQGXHUSNRN-HNTOGDIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H94N10O15
Molecular Weight 1111.40 g/mol
Exact Mass 1110.69001233 g/mol
Topological Polar Surface Area (TPSA) 392.00 Ų
XlogP 4.10
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 26

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Viscosinamide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4266 42.66%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9412 94.12%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.8979 89.79%
CYP3A4 substrate + 0.6921 69.21%
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 + 0.5843 58.43%
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 - 0.8970 89.70%
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 + 0.6504 65.04%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5147 51.47%
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 + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7516 75.16%
Androgen receptor binding + 0.6585 65.85%
Thyroid receptor binding - 0.5115 51.15%
Glucocorticoid receptor binding + 0.6389 63.89%
Aromatase binding + 0.6644 66.44%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.7787 77.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6642 66.42%
Fish aquatic toxicity - 0.5076 50.76%

Targets

Top

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 99.57% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.05% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.59% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.21% 89.63%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.95% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.57% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.31% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.28% 92.08%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.83% 97.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.03% 97.29%
CHEMBL4801 P29466 Caspase-1 92.49% 96.85%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.77% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.51% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.50% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.39% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.62% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.41% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 90.39% 96.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.43% 89.50%
CHEMBL1949 P62937 Cyclophilin A 88.90% 98.57%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.21% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.96% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 86.73% 100.00%
CHEMBL236 P41143 Delta opioid receptor 86.03% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 85.99% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.51% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.39% 92.88%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.21% 92.29%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 84.10% 95.20%
CHEMBL221 P23219 Cyclooxygenase-1 83.36% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.93% 98.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.90% 94.80%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.88% 95.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.46% 90.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.46% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.99% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 81.64% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.33% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.23% 82.69%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.14% 97.64%

Plants that contains it

Top
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

Top
PubChem 139588307
LOTUS LTS0136343
wikiData Q105224277