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Padanamide 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 24423516-679a-445a-98d4-9f317595a7d6
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S)-N-[(2S,3S,4S)-5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46N6O9/c1-17(2)26(40)25(35-24(39)16-46-4)31(45)37-22(11-8-14-32-37)30(44)34-21(15-19-9-6-5-7-10-19)27(41)18(3)28(42)33-20-12-13-23(38)36-29(20)43/h5-7,9-10,17-18,20-22,25-27,32,40-41H,8,11-16H2,1-4H3,(H,33,42)(H,34,44)(H,35,39)(H,36,38,43)/t18-,20-,21-,22-,25+,26+,27-/m0/s1
InChI Key HVEJTNNFGWKHNS-GYNFZRGZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46N6O9
Molecular Weight 646.70 g/mol
Exact Mass 646.33262707 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.72
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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(3S)-N-((2S,3S,4S)-5-(((3S)-2,6-dioxopiperidin-3-yl)amino)-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl)-2-((2R,3R)-3-hydroxy-2-((2-methoxyacetyl)amino)-4-methylpentanoyl)diazinane-3-carboxamide
(3S)-N-[(2S,3S,4S)-5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide
RefChem:169504
CHEMBL3633603
SCHEMBL29884955
CHEBI:218419

2D Structure

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2D Structure of Padanamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6828 68.28%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6807 68.07%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8764 87.64%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.7785 77.85%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8033 80.33%
CYP3A4 inhibition - 0.8984 89.84%
CYP2C9 inhibition - 0.8434 84.34%
CYP2C19 inhibition - 0.8721 87.21%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.9221 92.21%
CYP2C8 inhibition + 0.5388 53.88%
CYP inhibitory promiscuity - 0.9917 99.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5792 57.92%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7770 77.70%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3943 39.43%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4588 45.88%
Acute Oral Toxicity (c) III 0.6712 67.12%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.5976 59.76%
Thyroid receptor binding + 0.5516 55.16%
Glucocorticoid receptor binding + 0.6359 63.59%
Aromatase binding + 0.5752 57.52%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.8216 82.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.7664 76.64%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.43% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.19% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.63% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.27% 97.14%
CHEMBL4072 P07858 Cathepsin B 92.75% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.59% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.09% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.31% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.49% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.96% 94.66%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.86% 82.69%
CHEMBL2535 P11166 Glucose transporter 87.64% 98.75%
CHEMBL5028 O14672 ADAM10 87.32% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.26% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.47% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.12% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 86.08% 89.63%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.74% 89.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.45% 91.11%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.54% 95.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.91% 98.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.96% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL1255126 O15151 Protein Mdm4 81.45% 90.20%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.27% 89.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.14% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.10% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.03% 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 53483404
LOTUS LTS0267697
wikiData Q105034198