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Luchunazine D

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 4cacb11b-9c20-43c6-a27f-519da74dbc87
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H36N6O4/c47-37-31(18-23-10-3-1-4-11-23)43-39(49)33(45-37)20-25-22-41-35-26(25)15-9-16-28(35)36-29(27-14-7-8-17-30(27)42-36)21-34-40(50)44-32(38(48)46-34)19-24-12-5-2-6-13-24/h1-17,22,31-34,41-42H,18-21H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t31-,32-,33+,34+/m1/s1
InChI Key FOUCSSDISKIFNZ-WZJLIZBTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36N6O4
Molecular Weight 664.70 g/mol
Exact Mass 664.27980365 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 4
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Luchunazine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9003 90.03%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior + 0.7159 71.59%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8827 88.27%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.8382 83.82%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6287 62.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8177 81.77%
CYP3A4 inhibition - 0.5886 58.86%
CYP2C9 inhibition - 0.7816 78.16%
CYP2C19 inhibition - 0.8356 83.56%
CYP2D6 inhibition - 0.8428 84.28%
CYP1A2 inhibition - 0.5218 52.18%
CYP2C8 inhibition + 0.6141 61.41%
CYP inhibitory promiscuity - 0.5095 50.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7473 74.73%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9338 93.38%
Skin irritation - 0.8092 80.92%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5208 52.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8281 82.81%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6290 62.90%
skin sensitisation - 0.9178 91.78%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6075 60.75%
Acute Oral Toxicity (c) III 0.5660 56.60%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding + 0.6396 63.96%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.7446 74.46%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.4561 45.61%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 98.49% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.11% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.43% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.04% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.90% 90.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.11% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.99% 91.11%
CHEMBL2535 P11166 Glucose transporter 90.23% 98.75%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.74% 96.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.72% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.51% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.79% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.37% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.88% 94.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.40% 89.44%
CHEMBL255 P29275 Adenosine A2b receptor 85.07% 98.59%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.00% 91.71%
CHEMBL240 Q12809 HERG 84.96% 89.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.70% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.82% 98.89%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.76% 81.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.12% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.38% 93.03%
CHEMBL4302 P08183 P-glycoprotein 1 80.95% 92.98%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.95% 95.48%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.75% 96.37%
CHEMBL1781 P11387 DNA topoisomerase I 80.62% 97.00%
CHEMBL1907 P15144 Aminopeptidase N 80.34% 93.31%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.16% 88.10%

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 146684305
LOTUS LTS0166016
wikiData Q104998949