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Vioprolide A

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 7da95bfd-6c98-4646-977d-014390154db8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (30Z)-30-ethylidene-13-hydroxy-20-(1-hydroxyethyl)-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-35-thia-5,8,11,18,21,28,31,36-octazatetracyclo[31.2.1.02,5.023,28]hexatriacont-1(36)-ene-6,9,12,16,19,22,29,32-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62N8O11S/c1-10-24-37(55)47-14-12-11-13-27(47)34(53)45-30(23(8)49)39(57)46(9)31(20(4)5)40(58)59-17-29(50)35(54)41-22(7)32(51)43-25(15-19(2)3)38(56)48-21(6)16-28(48)36-44-26(18-60-36)33(52)42-24/h10,19-23,25-31,49-50H,11-18H2,1-9H3,(H,41,54)(H,42,52)(H,43,51)(H,45,53)/b24-10-
InChI Key ABYMZHOAONVEQS-VROXFSQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H62N8O11S
Molecular Weight 863.00 g/mol
Exact Mass 862.42587600 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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SCHEMBL12416010

2D Structure

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2D Structure of Vioprolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8115 81.15%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5698 56.98%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8131 81.31%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6088 60.88%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8631 86.31%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.8431 84.31%
CYP2C19 inhibition - 0.7601 76.01%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.7913 79.13%
CYP2C8 inhibition + 0.6942 69.42%
CYP inhibitory promiscuity - 0.9836 98.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5213 52.13%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7481 74.81%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5783 57.83%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7717 77.17%
Acute Oral Toxicity (c) III 0.5945 59.45%
Estrogen receptor binding + 0.8393 83.93%
Androgen receptor binding + 0.7265 72.65%
Thyroid receptor binding + 0.5687 56.87%
Glucocorticoid receptor binding + 0.6545 65.45%
Aromatase binding + 0.6739 67.39%
PPAR gamma + 0.7886 78.86%
Honey bee toxicity - 0.6942 69.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8080 80.80%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.23% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.09% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.33% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 94.48% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 93.38% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 92.99% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 92.42% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.75% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.63% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.43% 88.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.52% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.68% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL1949 P62937 Cyclophilin A 87.21% 98.57%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.17% 97.64%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.09% 97.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.81% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.68% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.01% 93.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.47% 94.50%
CHEMBL238 Q01959 Dopamine transporter 85.38% 95.88%
CHEMBL4616 Q92847 Ghrelin receptor 84.96% 92.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.92% 92.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.80% 96.90%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.96% 94.78%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.46% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.45% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.16% 90.24%
CHEMBL325 Q13547 Histone deacetylase 1 82.07% 95.92%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.05% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.01% 89.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.99% 88.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.93% 96.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.49% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.30% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.03% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.02% 97.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.90% 97.56%
CHEMBL228 P31645 Serotonin transporter 80.69% 95.51%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.36% 95.56%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.33% 99.17%
CHEMBL3837 P07711 Cathepsin L 80.32% 96.61%

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 58351276
LOTUS LTS0053270
wikiData Q75063328