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Antibiotic TPU-0037-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 f1ff68d8-2701-4ca7-92ed-1f265fe6d3d3
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones
IUPAC Name 2-[21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5,6-dihydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-11,17,19-trimethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide
SMILES (Canonical) CC1=CC2C(CCC(C2O)O)C(C1CCC(C)C(C(=CCC(C=CC(C)C(C=CCC(C=CCC(CC3CCCN3C(=N)N)O)O)O)O)C)O)(C)C(=C4C(=O)CNC4=O)O
SMILES (Isomeric) CC1=CC2C(CCC(C2O)O)C(C1CCC(C)C(C(=CCC(C=CC(C)C(C=CCC(C=CCC(CC3CCCN3C(=N)N)O)O)O)O)C)O)(C)C(=C4C(=O)CNC4=O)O
InChI InChI=1S/C46H72N4O10/c1-26(37(54)13-7-11-31(51)10-6-12-33(53)24-30-9-8-22-50(30)45(47)48)14-17-32(52)18-15-27(2)41(57)28(3)16-19-35-29(4)23-34-36(20-21-38(55)42(34)58)46(35,5)43(59)40-39(56)25-49-44(40)60/h6-7,10,13-15,17,23,26,28,30-38,41-42,51-55,57-59H,8-9,11-12,16,18-22,24-25H2,1-5H3,(H3,47,48)(H,49,60)
InChI Key UXOJELXNKQYYOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72N4O10
Molecular Weight 841.10 g/mol
Exact Mass 840.52484451 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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Antibiotic TPU-0037-A
485815-59-6
CID 54717801

2D Structure

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2D Structure of Antibiotic TPU-0037-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8543 85.43%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5341 53.41%
OATP2B1 inhibitior - 0.7250 72.50%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7291 72.91%
BSEP inhibitior + 0.9715 97.15%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate + 0.8092 80.92%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.8889 88.89%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.8080 80.80%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.8564 85.64%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.9636 96.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5035 50.35%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.7445 74.45%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7561 75.61%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9125 91.25%
Acute Oral Toxicity (c) III 0.5727 57.27%
Estrogen receptor binding + 0.8176 81.76%
Androgen receptor binding + 0.7377 73.77%
Thyroid receptor binding + 0.5748 57.48%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding + 0.5646 56.46%
PPAR gamma + 0.7828 78.28%
Honey bee toxicity - 0.6715 67.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7839 78.39%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.74% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.22% 97.25%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 95.91% 96.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.98% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.11% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.21% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.08% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.91% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.89% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.70% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.19% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.98% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.83% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.25% 93.04%
CHEMBL233 P35372 Mu opioid receptor 84.91% 97.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.85% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 84.64% 97.05%
CHEMBL2514 O95665 Neurotensin receptor 2 84.40% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.98% 94.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.77% 98.33%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 82.69% 95.61%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.61% 99.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.38% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.07% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.76% 90.24%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 80.38% 94.75%

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 76183836
LOTUS LTS0251189
wikiData Q104199039