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Xentrivalpeptide C

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 c2f60c6b-860c-417a-94fa-ffe439571799
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-(propanoylamino)butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H63N7O9/c1-11-29(49)43-30(21(2)3)36(51)47-34-25(10)57-41(56)33(24(8)9)46-38(53)32(23(6)7)45-37(52)31(22(4)5)44-35(50)28-18-15-19-48(28)40(55)27(42-39(34)54)20-26-16-13-12-14-17-26/h12-14,16-17,21-25,27-28,30-34H,11,15,18-20H2,1-10H3,(H,42,54)(H,43,49)(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t25-,27-,28+,30+,31+,32+,33+,34+/m1/s1
InChI Key JIBJPLBMCAMJJA-FEICEOPKSA-N
Popularity 2 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 4.40
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 10

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-(propanoylamino)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-(propanoylamino)butanamide
(2S)-N-((3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo(2,1-L)1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl)-2-((1-hydroxypropylidene)amino)-3-methylbutanimidate
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxypropylidene)amino]-3-methylbutanimidate
RefChem:195276
CHEBI:197579

2D Structure

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2D Structure of Xentrivalpeptide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7217 72.17%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5067 50.67%
OATP2B1 inhibitior + 0.7089 70.89%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8754 87.54%
P-glycoprotein inhibitior + 0.7712 77.12%
P-glycoprotein substrate + 0.8601 86.01%
CYP3A4 substrate + 0.6734 67.34%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition - 0.8514 85.14%
CYP2C9 inhibition - 0.9308 93.08%
CYP2C19 inhibition - 0.8748 87.48%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition + 0.4764 47.64%
CYP inhibitory promiscuity - 0.9526 95.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9180 91.80%
Skin irritation - 0.8049 80.49%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6812 68.12%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6744 67.44%
skin sensitisation - 0.8866 88.66%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5899 58.99%
Acute Oral Toxicity (c) III 0.6386 63.86%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.6054 60.54%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.6945 69.45%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.7514 75.14%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8581 85.81%

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 99.83% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.42% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.61% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.28% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.17% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.81% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.10% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 89.77% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.53% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.85% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.82% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.81% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.70% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.37% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.05% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.67% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL4072 P07858 Cathepsin B 84.51% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.24% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.60% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.30% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.14% 93.56%

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 71619627
LOTUS LTS0249437
wikiData Q75052797