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Pretubulysin A

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 f22e4cc1-70df-4300-ac5c-b89a97ebe6f6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t23-,24-,26+,29+,30+,32-/m0/s1
InChI Key OPSFAUGRWOZBRK-HQURSRCASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55N5O6S
Molecular Weight 685.90 g/mol
Exact Mass 685.38730566 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pretubulysin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7007 70.07%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5059 50.59%
OATP2B1 inhibitior + 0.5751 57.51%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9018 90.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9214 92.14%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.8491 84.91%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 0.5868 58.68%
CYP2D6 substrate - 0.7873 78.73%
CYP3A4 inhibition - 0.5078 50.78%
CYP2C9 inhibition - 0.6883 68.83%
CYP2C19 inhibition - 0.7163 71.63%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition + 0.5844 58.44%
CYP inhibitory promiscuity - 0.8173 81.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4734 47.34%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9031 90.31%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding + 0.5663 56.63%
Glucocorticoid receptor binding + 0.7462 74.62%
Aromatase binding + 0.6682 66.82%
PPAR gamma + 0.7285 72.85%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9822 98.22%

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 99.82% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.80% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.38% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.35% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.16% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.83% 97.25%
CHEMBL3837 P07711 Cathepsin L 93.78% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 92.52% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.76% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.66% 91.19%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.42% 95.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.20% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.60% 90.24%
CHEMBL268 P43235 Cathepsin K 89.37% 96.85%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.94% 95.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.55% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.48% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.44% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.40% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.21% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.83% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.08% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.05% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.12% 98.75%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.91% 95.39%
CHEMBL226 P30542 Adenosine A1 receptor 82.64% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.02% 96.38%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.87% 92.22%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.56% 85.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 80.01% 94.36%

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 139586783
LOTUS LTS0248587
wikiData Q77514370