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Victorin E

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 60bcd3b0-f021-4257-8d20-837fdc2b344c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,7E)-4-[[(2S,3R)-6-amino-3-hydroxy-2-[[(2S)-5,5,5-trichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44Cl4N6O13/c1-11(2)23-21(27(48)39-16(10-32)25(46)38-15(29(50)51)8-13-19(54-23)9-18(43)22(13)44)41-26(47)20(17(42)5-4-6-36)40-24(45)14(37-28(49)30(52)53)7-12(3)31(33,34)35/h10-12,14-15,17-18,20-21,23,30,42-43,52-53H,4-9,36H2,1-3H3,(H,37,49)(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,50,51)/b16-10+/t12?,14-,15?,17+,18?,20-,21?,23-/m0/s1
InChI Key OFSPGCBDZZVUAR-SAIOMJCNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44Cl4N6O13
Molecular Weight 850.50 g/mol
Exact Mass 850.169096 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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(3S,7E)-4-[[(2S,3R)-6-amino-3-hydroxy-2-[[(2S)-5,5,5-trichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
(3S,7E)-4-(((2S,3R)-6-amino-3-hydroxy-2-(((2S)-5,5,5-trichloro-2-((2,2-dihydroxyacetyl)amino)-4-methylpentanoyl)amino)hexanoyl)amino)-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.3.0)pentadec-1(12)-ene-10-carboxylic acid
RefChem:194217
SCHEMBL29389693
CHEBI:225991

2D Structure

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2D Structure of Victorin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8653 86.53%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5525 55.25%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6210 62.10%
P-glycoprotein inhibitior + 0.7145 71.45%
P-glycoprotein substrate + 0.8512 85.12%
CYP3A4 substrate + 0.7184 71.84%
CYP2C9 substrate + 0.6050 60.50%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.9025 90.25%
CYP2C9 inhibition - 0.8009 80.09%
CYP2C19 inhibition - 0.7473 74.73%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.8155 81.55%
CYP2C8 inhibition + 0.6881 68.81%
CYP inhibitory promiscuity - 0.9149 91.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Danger 0.4348 43.48%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7456 74.56%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3593 35.93%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5787 57.87%
skin sensitisation - 0.8269 82.69%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4806 48.06%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.7655 76.55%
Androgen receptor binding + 0.6652 66.52%
Thyroid receptor binding + 0.5493 54.93%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6534 65.34%
PPAR gamma + 0.6997 69.97%
Honey bee toxicity - 0.7250 72.50%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7977 79.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.39% 92.29%
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.24% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.05% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.05% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 95.20% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.07% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.70% 94.45%
CHEMBL4801 P29466 Caspase-1 93.03% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.01% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.83% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.77% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.13% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.97% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.75% 90.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.43% 88.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.48% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.12% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 89.04% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.46% 98.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.11% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.51% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.02% 95.56%
CHEMBL3776 Q14790 Caspase-8 86.22% 97.06%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.19% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.68% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.50% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.36% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.31% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.18% 94.66%
CHEMBL299 P17252 Protein kinase C alpha 83.72% 98.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.58% 97.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.52% 92.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.23% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.53% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 80.33% 95.93%
CHEMBL5028 O14672 ADAM10 80.21% 97.50%

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 139586652
LOTUS LTS0061555
wikiData Q77511276