Mupirocin H

Details

• Internal ID: 127a3bea-1be9-403e-ac4b-c2f5c3067475
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one
• InChI: InChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1
• InChI Key: AKVNYEYIRKXNJP-JZTXUPKOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₅
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7537	75.37%
Caco-2	+	0.6222	62.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5014	50.14%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8391	83.91%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8941	89.41%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.8539	85.39%
CYP3A4 substrate	+	0.5063	50.63%
CYP2C9 substrate	-	0.8456	84.56%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.7742	77.42%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.8989	89.89%
CYP2C8 inhibition	-	0.9546	95.46%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9728	97.28%
Carcinogenicity (trinary)	Non-required	0.5366	53.66%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.6459	64.59%
Skin corrosion	-	0.8785	87.85%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.7843	78.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5435	54.35%
Acute Oral Toxicity (c)	III	0.5273	52.73%
Estrogen receptor binding	-	0.6078	60.78%
Androgen receptor binding	-	0.7397	73.97%
Thyroid receptor binding	-	0.5595	55.95%
Glucocorticoid receptor binding	-	0.5235	52.35%
Aromatase binding	-	0.7941	79.41%
PPAR gamma	-	0.7038	70.38%
Honey bee toxicity	-	0.8568	85.68%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.6466	64.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.13%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.42%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.29%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.72%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.88%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.18%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53465503
• LOTUS: LTS0099816
• wikiData: Q104913879