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Tyropeptin B

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 c643c31e-6f00-4840-ad41-574a1171b463
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-4-methylpentanamide
SMILES (Canonical) CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C=O
SMILES (Isomeric) CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C=O
InChI InChI=1S/C28H37N3O6/c1-4-5-26(35)30-25(16-20-8-12-23(34)13-9-20)28(37)31-24(14-18(2)3)27(36)29-21(17-32)15-19-6-10-22(33)11-7-19/h6-13,17-18,21,24-25,33-34H,4-5,14-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,37)/t21?,24-,25-/m0/s1
InChI Key SYAOZPXWOOYNES-MHKYCTGGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H37N3O6
Molecular Weight 511.60 g/mol
Exact Mass 511.26823591 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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(2S)-2-(((2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl)amino)-N-(1-(4-hydroxyphenyl)-3-oxopropan-2-yl)-4-methylpentanamide
(2S)-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-4-methylpentanamide
RefChem:192701
402830-02-8
SCHEMBL29885010
CHEBI:203965

2D Structure

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2D Structure of Tyropeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8547 85.47%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8470 84.70%
BSEP inhibitior + 0.9462 94.62%
P-glycoprotein inhibitior + 0.7300 73.00%
P-glycoprotein substrate + 0.8676 86.76%
CYP3A4 substrate + 0.5459 54.59%
CYP2C9 substrate - 0.5764 57.64%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition - 0.5170 51.70%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.6352 63.52%
CYP2D6 inhibition - 0.8603 86.03%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.5482 54.82%
CYP inhibitory promiscuity - 0.8801 88.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8022 80.22%
Carcinogenicity (trinary) Non-required 0.6818 68.18%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9541 95.41%
Skin irritation - 0.8475 84.75%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7515 75.15%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5035 50.35%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7054 70.54%
Acute Oral Toxicity (c) III 0.7381 73.81%
Estrogen receptor binding + 0.6302 63.02%
Androgen receptor binding + 0.7091 70.91%
Thyroid receptor binding - 0.4918 49.18%
Glucocorticoid receptor binding + 0.6706 67.06%
Aromatase binding - 0.5817 58.17%
PPAR gamma + 0.7209 72.09%
Honey bee toxicity - 0.8964 89.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9343 93.43%

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
CHEMBL3837 P07711 Cathepsin L 99.88% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.60% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.49% 99.17%
CHEMBL4072 P07858 Cathepsin B 96.33% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 95.08% 98.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.97% 97.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.88% 93.10%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.87% 100.00%
CHEMBL3891 P07384 Calpain 1 93.79% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.24% 93.56%
CHEMBL268 P43235 Cathepsin K 92.63% 96.85%
CHEMBL1255126 O15151 Protein Mdm4 91.28% 90.20%
CHEMBL2535 P11166 Glucose transporter 90.54% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.62% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.33% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.25% 96.09%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.59% 89.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.62% 92.29%
CHEMBL1951 P21397 Monoamine oxidase A 83.50% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 83.20% 90.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.16% 90.93%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.51% 83.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.41% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 82.01% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.65% 91.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.23% 92.08%

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 11027637
LOTUS LTS0064347
wikiData Q77382419