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Pseudodestruxin B

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 25700d61-5376-4988-b07e-929c78868fa9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10S,13S,16S,19S)-16-benzyl-11,14-dimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CC(C)CC1C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)N1C)C(C)C)C)CC3=CC=CC=C3)CC(C)C
SMILES (Isomeric) CC(C)C[C@H]1C(=O)NCCC(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC3=CC=CC=C3)CC(C)C
InChI InChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)/t26-,27-,28-,29-,31-/m0/s1
InChI Key CNPDLOWQKDIMOD-OLAIZJASSA-N
Popularity 1 reference 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 4.40
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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CHEMBL447934

2D Structure

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2D Structure of Pseudodestruxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6922 69.22%
Caco-2 - 0.7993 79.93%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.6620 66.20%
OATP2B1 inhibitior + 0.5766 57.66%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.8123 81.23%
P-glycoprotein substrate + 0.8043 80.43%
CYP3A4 substrate + 0.6740 67.40%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.9160 91.60%
CYP2C9 inhibition - 0.8103 81.03%
CYP2C19 inhibition - 0.7363 73.63%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.9458 94.58%
CYP2C8 inhibition + 0.4804 48.04%
CYP inhibitory promiscuity - 0.9430 94.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6245 62.45%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9355 93.55%
Skin irritation - 0.7909 79.09%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3811 38.11%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6159 61.59%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7778 77.78%
Acute Oral Toxicity (c) III 0.6517 65.17%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.6231 62.31%
Thyroid receptor binding + 0.5673 56.73%
Glucocorticoid receptor binding + 0.7260 72.60%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.7549 75.49%
Honey bee toxicity - 0.8250 82.50%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7566 75.66%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.54% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.50% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.91% 85.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.25% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.49% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.05% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.92% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.72% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.60% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.30% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.73% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 87.47% 97.05%
CHEMBL204 P00734 Thrombin 86.96% 96.01%
CHEMBL3202 P48147 Prolyl endopeptidase 86.79% 90.65%
CHEMBL255 P29275 Adenosine A2b receptor 85.07% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.39% 90.93%
CHEMBL228 P31645 Serotonin transporter 83.35% 95.51%
CHEMBL4616 Q92847 Ghrelin receptor 82.92% 92.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.78% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.71% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.20% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.06% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.22% 91.11%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.91% 91.43%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.64% 94.66%

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 9986956
LOTUS LTS0201721
wikiData Q104966218