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Xentrivalpeptide F

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 d83ebd5f-d106-4d7b-9637-9c9e1a0c8308
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]-5-methylhexanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1
InChI Key ZPLMPVSJVKUFNB-BEGJXHBLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H71N7O9
Molecular Weight 854.10 g/mol
Exact Mass 853.53132687 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Xentrivalpeptide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6593 65.93%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4489 44.89%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9109 91.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8331 83.31%
P-glycoprotein inhibitior + 0.7631 76.31%
P-glycoprotein substrate + 0.8851 88.51%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.9195 91.95%
CYP2C19 inhibition - 0.8785 87.85%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.9595 95.95%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6478 64.78%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7956 79.56%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3773 37.73%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4840 48.40%
Acute Oral Toxicity (c) III 0.6645 66.45%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.5842 58.42%
Thyroid receptor binding + 0.5626 56.26%
Glucocorticoid receptor binding + 0.6770 67.70%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7647 76.47%
Honey bee toxicity - 0.8250 82.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9486 94.86%

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 99.90% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.86% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.62% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.21% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 94.80% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.98% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.06% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.92% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.56% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.09% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.08% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.61% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.96% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.32% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.01% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.89% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.11% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.05% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.00% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.87% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.85% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.12% 98.05%

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 71619735
LOTUS LTS0149062
wikiData Q77512912