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Munroniamide

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 90d25e40-9423-44fe-a25c-a2082f2daca4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-[1-(3-hydrazinylpropanoyl)-5-oxo-2H-pyrrol-4-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39N3O9/c1-15-24-25(41-22(37)7-10-29(24,5)19-14-23(38)43-28(19,3)4)26(40-16(2)35)30(6)18(13-20-31(15,30)42-20)17-9-12-34(27(17)39)21(36)8-11-33-32/h7,9-10,18-20,24-26,33H,1,8,11-14,32H2,2-6H3/t18-,19-,20+,24+,25+,26-,29-,30+,31+/m0/s1
InChI Key USEFZMBCGFCDMO-PNBNEUEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39N3O9
Molecular Weight 597.70 g/mol
Exact Mass 597.26862983 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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RefChem:160047
((1R,3S,5R,7R,8R,9R,10R,15R)-15-((3R)-2,2-dimethyl-5-oxooxolan-3-yl)-7-(1-(3-hydrazinylpropanoyl)-5-oxo-2H-pyrrol-4-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo(8.5.0.03,5.03,8)pentadec-13-en-9-yl) acetate
CHEMBL2268776

2D Structure

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2D Structure of Munroniamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9086 90.86%
Caco-2 - 0.8094 80.94%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4289 42.89%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior + 0.8301 83.01%
P-glycoprotein substrate + 0.7794 77.94%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.6191 61.91%
CYP2C9 inhibition - 0.7392 73.92%
CYP2C19 inhibition - 0.6957 69.57%
CYP2D6 inhibition - 0.8790 87.90%
CYP1A2 inhibition - 0.7262 72.62%
CYP2C8 inhibition + 0.7313 73.13%
CYP inhibitory promiscuity - 0.8222 82.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4625 46.25%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9180 91.80%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7286 72.86%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5750 57.50%
Acute Oral Toxicity (c) III 0.5847 58.47%
Estrogen receptor binding + 0.7511 75.11%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.8036 80.36%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7471 74.71%
Honey bee toxicity - 0.6612 66.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9567 95.67%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.86% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.58% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.35% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 93.19% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.62% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 87.41% 90.48%
CHEMBL2996 Q05655 Protein kinase C delta 87.25% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.83% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.55% 99.17%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.41% 88.81%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.81% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 85.09% 80.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.38% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.08% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.05% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.12% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.03% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.93% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.74% 91.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.74% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 80.91% 94.73%

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.
Munronia pinnata

Cross-Links

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PubChem 76323175
LOTUS LTS0105497
wikiData Q105278164