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Mupirocin F

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 d7b8e1a3-5fc9-41e7-8886-7fda76f81bb2
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name 9-[(E)-4-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-4-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILES (Canonical) CC(C1C(O1)CC2COC(C(C2=O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O
SMILES (Isomeric) C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H](C2=O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O
InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,25-27,32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,25-,26-/m0/s1
InChI Key KYBYRSYYFWFXDN-XVSJZSRMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O9
Molecular Weight 498.60 g/mol
Exact Mass 498.28288291 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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9-[(E)-4-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-4-oxooxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
9-((E)-4-((2S,3S,5S)-3-hydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)-4-oxooxan-2-yl)-3-methylbut-2-enoyl)oxynonanoic acid
RefChem:160061
CHEBI:205355

2D Structure

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2D Structure of Mupirocin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6440 64.40%
Caco-2 - 0.7605 76.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8693 86.93%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7092 70.92%
P-glycoprotein inhibitior + 0.6482 64.82%
P-glycoprotein substrate - 0.5476 54.76%
CYP3A4 substrate + 0.6444 64.44%
CYP2C9 substrate - 0.5993 59.93%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition - 0.7467 74.67%
CYP2C9 inhibition - 0.8891 88.91%
CYP2C19 inhibition - 0.8128 81.28%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition - 0.9298 92.98%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.6195 61.95%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.7229 72.29%
Skin corrosion - 0.9570 95.70%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4851 48.51%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7214 72.14%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7287 72.87%
Acute Oral Toxicity (c) III 0.7546 75.46%
Estrogen receptor binding + 0.7584 75.84%
Androgen receptor binding + 0.6489 64.89%
Thyroid receptor binding - 0.6417 64.17%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding - 0.4898 48.98%
PPAR gamma - 0.5789 57.89%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8766 87.66%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.74% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.91% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.99% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.98% 95.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.29% 92.32%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.18% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.08% 94.73%
CHEMBL202 P00374 Dihydrofolate reductase 83.48% 89.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.14% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.06% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.44% 85.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.20% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.45% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.29% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.10% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.89% 96.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.36% 96.25%

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 101953195
LOTUS LTS0123961
wikiData Q77423930