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Serratiomycin

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 1b7c21ea-b555-4e69-aff2-912fc35ccc92
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12R,15R,19R)-6-benzyl-3-butan-2-yl-19-heptyl-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)/t24?,25-,27+,28+,29-,30+,32-,33+/m0/s1
InChI Key JJJUZZODDZXKCZ-YRMLTHTPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H61N5O9
Molecular Weight 731.90 g/mol
Exact Mass 731.44692854 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Serratiomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7882 78.82%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.8785 87.85%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8839 88.39%
P-glycoprotein inhibitior + 0.7235 72.35%
P-glycoprotein substrate + 0.8531 85.31%
CYP3A4 substrate + 0.6410 64.10%
CYP2C9 substrate - 0.6009 60.09%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.6956 69.56%
CYP2C9 inhibition - 0.9311 93.11%
CYP2C19 inhibition - 0.9069 90.69%
CYP2D6 inhibition - 0.8989 89.89%
CYP1A2 inhibition - 0.9370 93.70%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9721 97.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6801 68.01%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4277 42.77%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5713 57.13%
Acute Oral Toxicity (c) III 0.6937 69.37%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.6542 65.42%
Thyroid receptor binding - 0.4881 48.81%
Glucocorticoid receptor binding + 0.6921 69.21%
Aromatase binding + 0.6122 61.22%
PPAR gamma + 0.7644 76.44%
Honey bee toxicity - 0.8643 86.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5475 54.75%
Fish aquatic toxicity + 0.8230 82.30%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.23% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.79% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.25% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.79% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.45% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.56% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.44% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.44% 97.79%
CHEMBL3524 P56524 Histone deacetylase 4 89.64% 92.97%
CHEMBL220 P22303 Acetylcholinesterase 89.39% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.25% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.89% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 87.51% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.30% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.92% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.00% 82.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.97% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.37% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 83.20% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.70% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.88% 90.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL209 P07477 Trypsin I 80.08% 90.00%

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 139583233
LOTUS LTS0030071
wikiData Q75057396