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(-)-asperginulin 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 7aa3e52c-ef92-4c3c-b360-87d6d30fa672
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (1R,2R,10R,11R,16Z)-5,16-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-4,7,14,17-tetrazapentacyclo[9.7.0.01,14.02,7.02,10]octadecane-3,6,15,18-tetrone
SMILES (Canonical) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=C3C(=O)N4CCC5C4(C(=O)N3)C67C5CCN6C(=O)C(=CC8=C(NC9=CC=CC=C98)C(C)(C)C=C)NC7=O
SMILES (Isomeric) CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=C3C(=O)N4CC[C@H]5[C@]4(C(=O)N3)[C@@]67[C@@H]5CCN6C(=O)/C(=C/C8=C(NC9=CC=CC=C98)C(C)(C)C=C)/NC7=O
InChI InChI=1S/C42H42N6O4/c1-7-39(3,4)33-25(23-13-9-11-15-29(23)43-33)21-31-35(49)47-19-17-27-28-18-20-48-36(50)32(46-38(52)42(28,48)41(27,47)37(51)45-31)22-26-24-14-10-12-16-30(24)44-34(26)40(5,6)8-2/h7-16,21-22,27-28,43-44H,1-2,17-20H2,3-6H3,(H,45,51)(H,46,52)/b31-21-,32-22?/t27-,28-,41+,42+/m1/s1
InChI Key QQFNACLTCVRIER-HGHCUTENSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H42N6O4
Molecular Weight 694.80 g/mol
Exact Mass 694.32675384 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (-)-asperginulin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8289 82.89%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8073 80.73%
OATP2B1 inhibitior + 0.7133 71.33%
OATP1B1 inhibitior + 0.8987 89.87%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8179 81.79%
P-glycoprotein substrate - 0.5765 57.65%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition + 0.7954 79.54%
CYP2C9 inhibition - 0.5442 54.42%
CYP2C19 inhibition - 0.6524 65.24%
CYP2D6 inhibition - 0.8722 87.22%
CYP1A2 inhibition - 0.6914 69.14%
CYP2C8 inhibition + 0.4647 46.47%
CYP inhibitory promiscuity + 0.6102 61.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5963 59.63%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.5436 54.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8510 85.10%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6423 64.23%
Acute Oral Toxicity (c) III 0.5988 59.88%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6646 66.46%
Glucocorticoid receptor binding + 0.7115 71.15%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.7354 73.54%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.95% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.03% 88.56%
CHEMBL3524 P56524 Histone deacetylase 4 92.83% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 92.16% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.71% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.76% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.90% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.40% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL228 P31645 Serotonin transporter 85.39% 95.51%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.17% 93.03%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.95% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.72% 85.14%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.42% 81.14%
CHEMBL255 P29275 Adenosine A2b receptor 83.26% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.45% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.38% 94.66%

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 146683283
LOTUS LTS0180872
wikiData Q105225801