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Poststatin

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 b75193d7-dae5-4bda-a2ed-dff8b9d576e1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoic acid
SMILES (Canonical) CCC(C(=O)C(=O)NC(CC(C)C)C(=O)N(C(C(C)C)C(=O)O)C(=O)C(C(C)CC(=O)C(C(C)C)N)N)N
SMILES (Isomeric) CC[C@@H](C(=O)C(=O)N[C@H](CC(C)C)C(=O)N([C@@H](C(C)C)C(=O)O)C(=O)[C@H](C(C)CC(=O)[C@H](C(C)C)N)N)N
InChI InChI=1S/C26H47N5O7/c1-9-16(27)22(33)23(34)30-17(10-12(2)3)24(35)31(21(14(6)7)26(37)38)25(36)20(29)15(8)11-18(32)19(28)13(4)5/h12-17,19-21H,9-11,27-29H2,1-8H3,(H,30,34)(H,37,38)/t15?,16-,17+,19-,20-,21-/m0/s1
InChI Key UNPBSZUDTFBULK-CZCKBYKRSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C26H47N5O7
Molecular Weight 541.70 g/mol
Exact Mass 541.34754886 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.19
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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(2S)-2-[[(2R)-2-[[(3S)-3-amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoic acid
L-Valine, L-valyl-L-valyl-2-oxo-L-3-aminopentanoyl-D-leucyl-
Valyl-valyl-3-amino-2-oxovaleryl-leucyl-valine
(2S)-2-(((2R)-2-(((3S)-3-amino-2-oxopentanoyl)amino)-4-methylpentanoyl)-((2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl)amino)-3-methylbutanoic acid
RefChem:175335
135219-43-1
SCHEMBL29614571
GTPL10967
DTXSID10928908
CHEBI:221382
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Poststatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5599 55.99%
Caco-2 - 0.7920 79.20%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4429 44.29%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6346 63.46%
P-glycoprotein inhibitior + 0.5978 59.78%
P-glycoprotein substrate + 0.6631 66.31%
CYP3A4 substrate + 0.5798 57.98%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition - 0.8121 81.21%
CYP2C9 inhibition - 0.8995 89.95%
CYP2C19 inhibition - 0.8428 84.28%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition - 0.7952 79.52%
CYP inhibitory promiscuity - 0.9544 95.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6270 62.70%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.8215 82.15%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6464 64.64%
Human Ether-a-go-go-Related Gene inhibition - 0.7005 70.05%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.5386 53.86%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6668 66.68%
Acute Oral Toxicity (c) III 0.6256 62.56%
Estrogen receptor binding + 0.6005 60.05%
Androgen receptor binding + 0.6128 61.28%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding + 0.6290 62.90%
Aromatase binding + 0.5912 59.12%
PPAR gamma + 0.6326 63.26%
Honey bee toxicity - 0.8137 81.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.7292 72.92%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.25% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.06% 93.56%
CHEMBL3776 Q14790 Caspase-8 94.09% 97.06%
CHEMBL3308 P55212 Caspase-6 93.48% 97.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 92.65% 90.24%
CHEMBL3837 P07711 Cathepsin L 92.16% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 91.29% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.07% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.80% 100.00%
CHEMBL268 P43235 Cathepsin K 90.75% 96.85%
CHEMBL4801 P29466 Caspase-1 90.41% 96.85%
CHEMBL2334 P42574 Caspase-3 90.38% 98.25%
CHEMBL2514 O95665 Neurotensin receptor 2 88.61% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.43% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.30% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 83.26% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.04% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.62% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.70% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.53% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.26% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.64% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL236 P41143 Delta opioid receptor 80.14% 99.35%

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 164380
LOTUS LTS0147612
wikiData Q82903732