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(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxydecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

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 c30a21a6-9cdb-4f1d-aa9c-34b397c71d8b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxydecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H107N13O14/c1-14-15-16-17-18-19-40(75)30-51(78)66-47(29-39-31-64-32-65-39)59(85)71-45(26-35(6)7)57(83)70-44(25-34(4)5)56(82)67-41(20-22-49(62)76)53(79)69-43(24-33(2)3)55(81)68-42(21-23-50(63)77)54(80)74-52(38(12)13)60(86)72-46(27-36(8)9)58(84)73-48(61(87)88)28-37(10)11/h31-38,40-48,52,75H,14-30H2,1-13H3,(H2,62,76)(H2,63,77)(H,64,65)(H,66,78)(H,67,82)(H,68,81)(H,69,79)(H,70,83)(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,87,88)/t40?,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1
InChI Key FVJBYOXUZWKLDG-FRECFEOCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H107N13O14
Molecular Weight 1246.60 g/mol
Exact Mass 1245.80604514 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 45

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxydecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8995 89.95%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5519 55.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7609 76.09%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8236 82.36%
CYP3A4 substrate + 0.6452 64.52%
CYP2C9 substrate + 0.5844 58.44%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.6211 62.11%
CYP2C9 inhibition - 0.8714 87.14%
CYP2C19 inhibition - 0.8529 85.29%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.8572 85.72%
CYP2C8 inhibition + 0.6081 60.81%
CYP inhibitory promiscuity - 0.9235 92.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6074 60.74%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7715 77.15%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.6837 68.37%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding + 0.5742 57.42%
Glucocorticoid receptor binding + 0.6984 69.84%
Aromatase binding + 0.7222 72.22%
PPAR gamma + 0.7700 77.00%
Honey bee toxicity - 0.8683 86.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5489 54.89%
Fish aquatic toxicity + 0.7042 70.42%

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 99.67% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.55% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.44% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.94% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.82% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 95.87% 89.63%
CHEMBL3837 P07711 Cathepsin L 95.05% 96.61%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.31% 98.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.04% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.59% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.41% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.30% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.10% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 92.01% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.49% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.07% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 89.44% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.27% 92.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.81% 96.90%
CHEMBL3776 Q14790 Caspase-8 88.67% 97.06%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 88.17% 93.85%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.05% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.87% 91.11%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.11% 94.55%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.02% 93.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.75% 90.24%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.81% 92.80%
CHEMBL1781 P11387 DNA topoisomerase I 84.75% 97.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.46% 97.64%
CHEMBL2885 P07451 Carbonic anhydrase III 83.43% 87.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.15% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 82.29% 98.59%
CHEMBL2535 P11166 Glucose transporter 82.04% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.89% 92.86%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.82% 100.00%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 80.59% 95.20%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.21% 95.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.20% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.11% 95.56%

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 163190937
LOTUS LTS0257260
wikiData Q105002493