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Asperazine 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 3e684fca-2be6-469b-9e15-5c930bb56253
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical) C1C2C(=O)NC(C(=O)N2C3C1(C4=CC=CC=C4N3)N5C=C(C6=CC=CC=C65)CC7C(=O)NC(C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9
SMILES (Isomeric) C1[C@H]2C(=O)N[C@@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)N5C=C(C6=CC=CC=C65)C[C@H]7C(=O)N[C@@H](C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI InChI=1S/C40H36N6O4/c47-35-30(19-24-11-3-1-4-12-24)41-36(48)31(42-35)21-26-23-45(33-18-10-7-15-27(26)33)40-22-34-37(49)43-32(20-25-13-5-2-6-14-25)38(50)46(34)39(40)44-29-17-9-8-16-28(29)40/h1-18,23,30-32,34,39,44H,19-22H2,(H,41,48)(H,42,47)(H,43,49)/t30-,31+,32-,34+,39-,40+/m1/s1
InChI Key FETKGWYJMCJTFQ-CLWBWSEQSA-N
Popularity 4 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) 125.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL4547865

2D Structure

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2D Structure of Asperazine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8977 89.77%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5586 55.86%
OATP2B1 inhibitior + 0.7100 71.00%
OATP1B1 inhibitior + 0.8971 89.71%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8993 89.93%
BSEP inhibitior + 0.9869 98.69%
P-glycoprotein inhibitior + 0.8292 82.92%
P-glycoprotein substrate + 0.6864 68.64%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8223 82.23%
CYP3A4 inhibition + 0.6547 65.47%
CYP2C9 inhibition - 0.5435 54.35%
CYP2C19 inhibition - 0.5180 51.80%
CYP2D6 inhibition - 0.7664 76.64%
CYP1A2 inhibition - 0.8131 81.31%
CYP2C8 inhibition + 0.4605 46.05%
CYP inhibitory promiscuity - 0.5359 53.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6214 62.14%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5492 54.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7070 70.70%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8875 88.75%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.6025 60.25%
Acute Oral Toxicity (c) III 0.4885 48.85%
Estrogen receptor binding + 0.7622 76.22%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.6579 65.79%
Aromatase binding - 0.5430 54.30%
PPAR gamma + 0.7064 70.64%
Honey bee toxicity - 0.8059 80.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7484 74.84%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.40% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.83% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.32% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 95.23% 94.75%
CHEMBL2581 P07339 Cathepsin D 94.47% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.36% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.33% 93.99%
CHEMBL3524 P56524 Histone deacetylase 4 93.45% 92.97%
CHEMBL1914 P06276 Butyrylcholinesterase 91.44% 95.00%
CHEMBL204 P00734 Thrombin 90.10% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.15% 96.25%
CHEMBL255 P29275 Adenosine A2b receptor 88.04% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.71% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.66% 93.00%
CHEMBL4531 P17931 Galectin-3 87.52% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.34% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.72% 97.25%
CHEMBL2327 P21452 Neurokinin 2 receptor 86.25% 98.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 85.00% 87.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.21% 82.69%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.11% 90.71%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 83.19% 91.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.56% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.02% 96.37%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.94% 94.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.76% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%

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 139585323
LOTUS LTS0234192
wikiData Q77420166