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Xentrivalpeptide P

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 e157eb73-502b-4fd9-a2ad-7dde1c663f89
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-13-ethyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(butanoylamino)-3-methylbutanamide
SMILES (Canonical) CCCC(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)CC)C(C)C)C
SMILES (Isomeric) CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC1=O)CC3=CC=CC=C3)C(C)C)CC)C(C)C)C
InChI InChI=1S/C41H63N7O9/c1-10-16-30(49)44-31(22(3)4)38(53)47-34-25(9)57-41(56)33(24(7)8)46-35(50)27(11-2)42-37(52)32(23(5)6)45-36(51)29-19-15-20-48(29)40(55)28(43-39(34)54)21-26-17-13-12-14-18-26/h12-14,17-18,22-25,27-29,31-34H,10-11,15-16,19-21H2,1-9H3,(H,42,52)(H,43,54)(H,44,49)(H,45,51)(H,46,50)(H,47,53)/t25-,27+,28-,29+,31+,32+,33+,34+/m1/s1
InChI Key GWDFNWGLIREUSJ-RZFJHHCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H63N7O9
Molecular Weight 798.00 g/mol
Exact Mass 797.46872661 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Xentrivalpeptide P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7780 77.80%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4361 43.61%
OATP2B1 inhibitior + 0.5675 56.75%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9168 91.68%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.8833 88.33%
CYP3A4 substrate + 0.6837 68.37%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.8274 82.74%
CYP2C9 inhibition - 0.9228 92.28%
CYP2C19 inhibition - 0.8619 86.19%
CYP2D6 inhibition - 0.9110 91.10%
CYP1A2 inhibition - 0.9432 94.32%
CYP2C8 inhibition + 0.5553 55.53%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.8020 80.20%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3973 39.73%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6694 66.94%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5619 56.19%
Acute Oral Toxicity (c) III 0.6386 63.86%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.5532 55.32%
Thyroid receptor binding + 0.5756 57.56%
Glucocorticoid receptor binding + 0.6685 66.85%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9233 92.33%

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 99.88% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.21% 85.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.28% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.01% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.85% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.86% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.85% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.83% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.33% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.41% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.02% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.47% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.11% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.82% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.90% 92.97%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.84% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 85.29% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.98% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.79% 95.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.29% 97.25%

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 71620128
LOTUS LTS0012594
wikiData Q77373416