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Psuedodestruxin 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 591ecae6-1b34-4055-b00f-ec3b1d1a1048
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (10S,13S,16S,19S,20S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H55N5O7/c1-21(2)19-27-35(46)41-18-16-24(7)31(41)33(44)38-26(20-25-13-11-10-12-14-25)34(45)40(9)30(23(5)6)36(47)39(8)29(22(3)4)32(43)37-17-15-28(42)48-27/h10-14,21-24,26-27,29-31H,15-20H2,1-9H3,(H,37,43)(H,38,44)/t24-,26-,27?,29-,30-,31-/m0/s1
InChI Key LQGNIRWAURPTIG-FPKIXTKESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55N5O7
Molecular Weight 669.90 g/mol
Exact Mass 669.41014911 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(10S,13S,16S,19S,20S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
(10S,13S,16S,19S,20S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo(17.3.0)docosane-2,5,9,12,15,18-hexone
RefChem:177061
CHEBI:214413

2D Structure

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2D Structure of Psuedodestruxin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6082 60.82%
Caco-2 - 0.7925 79.25%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6985 69.85%
OATP2B1 inhibitior + 0.5757 57.57%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.8018 80.18%
P-glycoprotein substrate + 0.8333 83.33%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.6926 69.26%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.9199 91.99%
CYP2C8 inhibition + 0.4718 47.18%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6120 61.20%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9363 93.63%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4366 43.66%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8842 88.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8807 88.07%
Acute Oral Toxicity (c) III 0.6529 65.29%
Estrogen receptor binding + 0.7742 77.42%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding + 0.5845 58.45%
Glucocorticoid receptor binding + 0.7435 74.35%
Aromatase binding + 0.6067 60.67%
PPAR gamma + 0.7721 77.21%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4741 47.41%

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 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.11% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.78% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.58% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.74% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.52% 91.11%
CHEMBL228 P31645 Serotonin transporter 86.26% 95.51%
CHEMBL255 P29275 Adenosine A2b receptor 86.24% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 85.69% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.37% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.23% 94.66%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.49% 96.25%
CHEMBL3837 P07711 Cathepsin L 84.16% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.62% 96.47%
CHEMBL4616 Q92847 Ghrelin receptor 83.57% 92.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.35% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.98% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.86% 93.00%
CHEMBL1949 P62937 Cyclophilin A 81.51% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.50% 97.09%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 80.67% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.03% 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 16090298
LOTUS LTS0225823
wikiData Q77561411