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Xentrivalpeptide G

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 f3fef2d0-f00a-414e-afd8-4fd27342285c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILES (Canonical) CCCCCC(=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)C(C)C)C(C)C)C
SMILES (Isomeric) CCCCCC(=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)C(C)C)C(C)C)C
InChI InChI=1S/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)/t28-,30-,31+,33+,34+,35+,36+,37+/m1/s1
InChI Key BYVHKWDZPAJYCQ-RXKQDGNHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H69N7O9
Molecular Weight 840.10 g/mol
Exact Mass 839.51567680 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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CHEBI:210034
N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

2D Structure

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2D Structure of Xentrivalpeptide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7950 79.50%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4766 47.66%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior + 0.9041 90.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8325 83.25%
P-glycoprotein inhibitior + 0.7596 75.96%
P-glycoprotein substrate + 0.8824 88.24%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.7527 75.27%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.8682 86.82%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.9469 94.69%
CYP2C8 inhibition + 0.5476 54.76%
CYP inhibitory promiscuity - 0.9427 94.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6563 65.63%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5819 58.19%
skin sensitisation - 0.8835 88.35%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5767 57.67%
Acute Oral Toxicity (c) III 0.6726 67.26%
Estrogen receptor binding + 0.8143 81.43%
Androgen receptor binding + 0.5890 58.90%
Thyroid receptor binding + 0.5668 56.68%
Glucocorticoid receptor binding + 0.6574 65.74%
Aromatase binding + 0.6401 64.01%
PPAR gamma + 0.7715 77.15%
Honey bee toxicity - 0.8510 85.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6950 69.50%
Fish aquatic toxicity + 0.9650 96.50%

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 99.94% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.90% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.07% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 94.58% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.58% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.40% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.58% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.89% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.24% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.14% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.57% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.51% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.90% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.58% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.20% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.48% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 88.15% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.59% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.45% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.75% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.03% 90.71%
CHEMBL4072 P07858 Cathepsin B 84.14% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.86% 98.33%

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 71619840
LOTUS LTS0188101
wikiData Q77519432