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Xentrivalpeptide A

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 c10e34f3-e2c6-4168-9f79-25c1fb2ca9ae
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(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]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)CC4=CC=CC=C4
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)CC4=CC=CC=C4
InChI InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1
InChI Key NPXHCDVDSCUWFX-WAIWDIJASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H65N7O9
Molecular Weight 860.00 g/mol
Exact Mass 859.48437668 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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(2S)-N-((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)-3-methyl-2-((2-phenylacetyl)amino)butanamide
(2S)-N-[(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]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
RefChem:195274
CHEMBL2152480
CHEBI:214925

2D Structure

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2D Structure of Xentrivalpeptide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5660 56.60%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5428 54.28%
OATP2B1 inhibitior - 0.5625 56.25%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9063 90.63%
P-glycoprotein inhibitior + 0.7736 77.36%
P-glycoprotein substrate + 0.8361 83.61%
CYP3A4 substrate + 0.6786 67.86%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.6718 67.18%
CYP2C9 inhibition - 0.8852 88.52%
CYP2C19 inhibition - 0.7817 78.17%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.9620 96.20%
CYP2C8 inhibition + 0.4528 45.28%
CYP inhibitory promiscuity - 0.8902 89.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7816 78.16%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6944 69.44%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6113 61.13%
Acute Oral Toxicity (c) III 0.6638 66.38%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.6423 64.23%
Thyroid receptor binding + 0.5918 59.18%
Glucocorticoid receptor binding + 0.6872 68.72%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.7777 77.77%
Honey bee toxicity - 0.8373 83.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9366 93.66%

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 99.82% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.83% 85.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.47% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.95% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.43% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.56% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.79% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.81% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.64% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.09% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.41% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 87.11% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.42% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.37% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.07% 94.66%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.25% 95.83%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.94% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.79% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.50% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.65% 90.71%

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 71451247
LOTUS LTS0161734
wikiData Q105183537