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Mucronine J

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 dac45f26-d440-4c17-b5f4-61821e985c9a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-6-[(2S)-2-(dimethylamino)-4-methylpentanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)N(C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC(C)C)N(C)C
InChI InChI=1S/C27H40N4O4/c1-7-18(4)23-25(32)28-14-12-19-8-10-20(11-9-19)35-22-13-15-31(24(22)26(33)29-23)27(34)21(30(5)6)16-17(2)3/h8-12,14,17-18,21-24H,7,13,15-16H2,1-6H3,(H,28,32)(H,29,33)/b14-12-/t18-,21-,22-,23-,24-/m0/s1
InChI Key OQVPDRWFFWWCTP-WPDYAQJISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H40N4O4
Molecular Weight 484.60 g/mol
Exact Mass 484.30495577 g/mol
Topological Polar Surface Area (TPSA) 91.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(3S,7S,10S,13Z)-10-[(2S)-Butan-2-yl]-6-[(2S)-2-(dimethylamino)-4-methylpentanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione

2D Structure

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2D Structure of Mucronine J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9532 95.32%
Caco-2 - 0.6007 60.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6057 60.57%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8626 86.26%
P-glycoprotein inhibitior + 0.7980 79.80%
P-glycoprotein substrate + 0.7492 74.92%
CYP3A4 substrate + 0.6414 64.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7244 72.44%
CYP3A4 inhibition - 0.5929 59.29%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.8622 86.22%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition - 0.7281 72.81%
CYP inhibitory promiscuity - 0.9504 95.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9811 98.11%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7621 76.21%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7330 73.30%
Acute Oral Toxicity (c) III 0.6570 65.70%
Estrogen receptor binding + 0.6289 62.89%
Androgen receptor binding + 0.6542 65.42%
Thyroid receptor binding + 0.5560 55.60%
Glucocorticoid receptor binding + 0.6639 66.39%
Aromatase binding + 0.5669 56.69%
PPAR gamma + 0.6390 63.90%
Honey bee toxicity - 0.8957 89.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9054 90.54%

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
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL3837 P07711 Cathepsin L 96.86% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.38% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.69% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.13% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.04% 95.56%
CHEMBL204 P00734 Thrombin 88.59% 96.01%
CHEMBL4208 P20618 Proteasome component C5 87.41% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.40% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 85.69% 98.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.96% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 84.36% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.07% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.50% 93.65%
CHEMBL4072 P07858 Cathepsin B 83.03% 93.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.72% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.68% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 82.48% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.40% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.32% 90.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.21% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.13% 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.
Paliurus ramosissimus
Ziziphus mucronata

Cross-Links

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PubChem 10719669
LOTUS LTS0173218
wikiData Q105197277