Murranolide A

Details

• Internal ID: 302e72b0-192c-4acd-ba7e-8a2ee8a8599b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (5R)-5-[(2S)-2-[(2R,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]-2-methoxyethyl]-5-methoxyfuran-2-one
• InChI: InChI=1S/C12H18O6/c1-7(13)10-11(17-10)8(15-2)6-12(16-3)5-4-9(14)18-12/h4-5,7-8,10-11,13H,6H2,1-3H3/t7-,8-,10-,11+,12-/m0/s1
• InChI Key: INCMIDZCFLXDFG-TZAKJNRTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₆
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.11033829 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.00
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9046	90.46%
Caco-2	+	0.7080	70.80%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6734	67.34%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9020	90.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7365	73.65%
P-glycoprotein inhibitior	-	0.9052	90.52%
P-glycoprotein substrate	-	0.7675	76.75%
CYP3A4 substrate	+	0.5138	51.38%
CYP2C9 substrate	-	0.8126	81.26%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.8276	82.76%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.9248	92.48%
CYP2C8 inhibition	-	0.8902	89.02%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.4569	45.69%
Eye corrosion	-	0.9404	94.04%
Eye irritation	-	0.9392	93.92%
Skin irritation	-	0.6911	69.11%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6512	65.12%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5493	54.93%
skin sensitisation	-	0.7215	72.15%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.4601	46.01%
Estrogen receptor binding	-	0.5076	50.76%
Androgen receptor binding	-	0.6327	63.27%
Thyroid receptor binding	+	0.5478	54.78%
Glucocorticoid receptor binding	+	0.5457	54.57%
Aromatase binding	-	0.5259	52.59%
PPAR gamma	+	0.6866	68.66%
Honey bee toxicity	-	0.7958	79.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4916	49.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.18%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.11%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.59%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.98%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.50%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589663
• LOTUS: LTS0063402
• wikiData: Q105116096