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TubA

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 00789e06-b5d7-4dac-a436-946ef4547f24
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)
InChI Key IBEDDHUHZBDXGB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H65N5O10S
Molecular Weight 844.10 g/mol
Exact Mass 843.44521446 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 22

Synonyms

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SCHEMBL13401588

2D Structure

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2D Structure of TubA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8030 80.30%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5324 53.24%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.8618 86.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9124 91.24%
P-glycoprotein inhibitior + 0.7592 75.92%
P-glycoprotein substrate + 0.8357 83.57%
CYP3A4 substrate + 0.7407 74.07%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.8028 80.28%
CYP3A4 inhibition + 0.5855 58.55%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.6430 64.30%
CYP2D6 inhibition - 0.8193 81.93%
CYP1A2 inhibition - 0.8574 85.74%
CYP2C8 inhibition + 0.7493 74.93%
CYP inhibitory promiscuity - 0.6769 67.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5917 59.17%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4570 45.70%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8006 80.06%
Acute Oral Toxicity (c) III 0.6413 64.13%
Estrogen receptor binding + 0.8582 85.82%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.7357 73.57%
Aromatase binding + 0.6312 63.12%
PPAR gamma + 0.8113 81.13%
Honey bee toxicity - 0.7314 73.14%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9489 94.89%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.06% 93.10%
CHEMBL4072 P07858 Cathepsin B 96.48% 93.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.07% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.27% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.10% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 93.48% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.92% 97.25%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.47% 92.68%
CHEMBL226 P30542 Adenosine A1 receptor 91.34% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.36% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.19% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.18% 90.71%
CHEMBL268 P43235 Cathepsin K 89.16% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.95% 99.15%
CHEMBL2514 O95665 Neurotensin receptor 2 87.90% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.12% 95.34%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.13% 97.64%
CHEMBL3837 P07711 Cathepsin L 85.94% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.89% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.28% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.80% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.39% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.79% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.63% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.50% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.37% 98.75%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.75% 97.43%

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 9897422
LOTUS LTS0263493
wikiData Q105036458