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Streptofactin

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 75e0c73a-b79e-4136-8a43-3113a91c0013
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R,3S)-2-[[6-amino-2-[[2-[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H73N9O10/c1-19(2)16-26(41)34(52)46-28(17-20(3)4)36(54)42-24(10)33(51)47-30(22(7)8)38(56)43-23(9)32(50)45-29(18-21(5)6)37(55)44-27(14-12-13-15-40)35(53)48-31(25(11)49)39(57)58/h19-31,49H,12-18,40-41H2,1-11H3,(H,42,54)(H,43,56)(H,44,55)(H,45,50)(H,46,52)(H,47,51)(H,48,53)(H,57,58)/t23?,24?,25-,26?,27?,28?,29?,30?,31+/m0/s1
InChI Key CGMKIZMXCLFNBD-HSVOCHPVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H73N9O10
Molecular Weight 828.10 g/mol
Exact Mass 827.54803956 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 27

Synonyms

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(2R,3S)-2-[[6-amino-2-[[2-[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
(2R,3S)-2-((6-amino-2-((2-(2-((2-(2-((2-((2-amino-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)propanoylamino)-3-methylbutanoyl)amino)propanoylamino)-4-methylpentanoyl)amino)hexanoyl)amino)-3-hydroxybutanoic acid
RefChem:185915
SCHEMBL29884849
CHEBI:199687

2D Structure

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2D Structure of Streptofactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5296 52.96%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5849 58.49%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.9376 93.76%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5545 55.45%
P-glycoprotein inhibitior + 0.7221 72.21%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.5757 57.57%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8089 80.89%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.8593 85.93%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.8914 89.14%
CYP2C8 inhibition - 0.8538 85.38%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8211 82.11%
Carcinogenicity (trinary) Non-required 0.6853 68.53%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4659 46.59%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity - 0.6960 69.60%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5341 53.41%
Acute Oral Toxicity (c) III 0.6747 67.47%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.6435 64.35%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.5964 59.64%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.6995 69.95%
Honey bee toxicity - 0.9188 91.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.7054 70.54%

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
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.23% 93.56%
CHEMBL3837 P07711 Cathepsin L 97.95% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 97.26% 98.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL236 P41143 Delta opioid receptor 96.73% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.35% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.50% 98.33%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 95.42% 98.94%
CHEMBL221 P23219 Cyclooxygenase-1 95.35% 90.17%
CHEMBL3776 Q14790 Caspase-8 95.34% 97.06%
CHEMBL4822 P56817 Beta-secretase 1 95.05% 97.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.64% 98.05%
CHEMBL2514 O95665 Neurotensin receptor 2 94.60% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.59% 97.23%
CHEMBL4040 P28482 MAP kinase ERK2 94.12% 83.82%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.72% 97.21%
CHEMBL3308 P55212 Caspase-6 93.57% 97.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.58% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.66% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.63% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.69% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.08% 93.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.49% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 88.89% 98.89%
CHEMBL3018 Q9Y5Y6 Matriptase 87.58% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.48% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.46% 89.50%
CHEMBL4581 P52732 Kinesin-like protein 1 85.36% 93.18%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.25% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.73% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.63% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 84.48% 90.20%
CHEMBL2885 P07451 Carbonic anhydrase III 84.29% 87.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.10% 85.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.06% 92.80%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.65% 97.29%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.53% 95.58%
CHEMBL4801 P29466 Caspase-1 83.13% 96.85%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 83.10% 99.77%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.99% 96.28%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.90% 93.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.80% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.78% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.68% 92.32%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.20% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.59% 94.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.07% 97.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.97% 96.95%
CHEMBL260 Q16539 MAP kinase p38 alpha 80.69% 97.78%
CHEMBL2973 O75116 Rho-associated protein kinase 2 80.65% 96.73%

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 139583785
LOTUS LTS0202796
wikiData Q75067464