Marqualide

Details

• Internal ID: f88f16f0-b055-4c86-9c2f-76b8ae8552e5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2R)-3-hydroxy-4-[(4S)-4-hydroxy-1-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]hexyl]-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C16H22O7/c1-4-9(17)5-6-10(11-13(18)7(2)22-15(11)20)12-14(19)8(3)23-16(12)21/h7-10,17-19H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
• InChI Key: SLALQKXUASJYII-HLTSFMKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 7
• 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	+	0.9368	93.68%
Caco-2	+	0.5931	59.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6796	67.96%
OATP2B1 inhibitior	-	0.7131	71.31%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8087	80.87%
P-glycoprotein inhibitior	-	0.7777	77.77%
P-glycoprotein substrate	-	0.8602	86.02%
CYP3A4 substrate	-	0.6170	61.70%
CYP2C9 substrate	+	0.5693	56.93%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.5534	55.34%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.6190	61.90%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.8314	83.14%
CYP2C8 inhibition	-	0.9517	95.17%
CYP inhibitory promiscuity	-	0.9121	91.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4880	48.80%
Eye corrosion	-	0.9807	98.07%
Eye irritation	+	0.6234	62.34%
Skin irritation	-	0.5283	52.83%
Skin corrosion	-	0.8917	89.17%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7328	73.28%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5333	53.33%
skin sensitisation	-	0.8731	87.31%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6510	65.10%
Acute Oral Toxicity (c)	III	0.4710	47.10%
Estrogen receptor binding	+	0.7663	76.63%
Androgen receptor binding	+	0.5717	57.17%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7339	73.39%
Aromatase binding	-	0.5243	52.43%
PPAR gamma	+	0.5918	59.18%
Honey bee toxicity	-	0.9152	91.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9066	90.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.11%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.79%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.41%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.07%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721180
• LOTUS: LTS0116569
• wikiData: Q105255160