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Luminmycin C

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 3b521dd4-274c-432f-bc8e-5963b5efb556
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
SMILES (Canonical) CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O
SMILES (Isomeric) CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChI InChI=1S/C25H44N4O6/c1-4-5-6-7-8-9-10-11-12-16-21(31)29-22(19(3)30)24(33)28-20(15-13-14-17-26)23(32)27-18(2)25(34)35/h10-12,16,18-20,22,30H,4-9,13-15,17,26H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)(H,34,35)/b11-10+,16-12+/t18-,19+,20-,22-/m0/s1
InChI Key XQMCXKGPQLLQCI-PKOCWPOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44N4O6
Molecular Weight 496.60 g/mol
Exact Mass 496.32608514 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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(2S)-2-(((2S)-6-amino-2-(((2S,3R)-2-(((2E,4E)-dodeca-2,4-dienoyl)amino)-3-hydroxybutanoyl)amino)hexanoyl)amino)propanoic acid
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
RefChem:924983
SCHEMBL30379871
CHEBI:204672

2D Structure

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2D Structure of Luminmycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6755 67.55%
Caco-2 - 0.8717 87.17%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6391 63.91%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6244 62.44%
P-glycoprotein inhibitior + 0.5775 57.75%
P-glycoprotein substrate + 0.6401 64.01%
CYP3A4 substrate + 0.5822 58.22%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8497 84.97%
CYP2C9 inhibition - 0.8143 81.43%
CYP2C19 inhibition - 0.8584 85.84%
CYP2D6 inhibition - 0.8010 80.10%
CYP1A2 inhibition - 0.8184 81.84%
CYP2C8 inhibition - 0.6960 69.60%
CYP inhibitory promiscuity - 0.9514 95.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9531 95.31%
Skin irritation - 0.8316 83.16%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5580 55.80%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7823 78.23%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5453 54.53%
Acute Oral Toxicity (c) III 0.7344 73.44%
Estrogen receptor binding - 0.4866 48.66%
Androgen receptor binding + 0.5789 57.89%
Thyroid receptor binding - 0.6247 62.47%
Glucocorticoid receptor binding + 0.5428 54.28%
Aromatase binding - 0.5570 55.70%
PPAR gamma + 0.5366 53.66%
Honey bee toxicity - 0.9112 91.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8331 83.31%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.07% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 98.89% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.23% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.22% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.07% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.65% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.52% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.14% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.76% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 91.76% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 91.01% 87.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.76% 100.00%
CHEMBL236 P41143 Delta opioid receptor 90.03% 99.35%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.98% 92.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.78% 98.33%
CHEMBL299 P17252 Protein kinase C alpha 89.68% 98.03%
CHEMBL3776 Q14790 Caspase-8 88.71% 97.06%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.56% 91.11%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 88.11% 98.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.65% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.70% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.30% 95.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.72% 92.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.40% 92.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.99% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.55% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 84.46% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.45% 97.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.19% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.96% 94.45%
CHEMBL3308 P55212 Caspase-6 83.86% 97.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.70% 93.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.85% 93.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.50% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.10% 96.95%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.41% 95.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.48% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.41% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.33% 90.71%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.14% 96.28%

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 71467021
LOTUS LTS0052131
wikiData Q77387416