Isoaigialone A

Details

• Internal ID: 49bed853-283e-4be6-84af-462b49cf1d12
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R,3S,4R,7R)-2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
• InChI: InChI=1S/C16H26O6/c1-4-5-6-7-8-9-10-15(2,19)12(17)11-13(21-10)16(3,20)22-14(11)18/h10,12,17,19-20H,4-9H2,1-3H3/t10-,12-,15-,16-/m1/s1
• InChI Key: JWQYBFBQJJWCNJ-QTDMDRALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₆
• Molecular Weight: 314.37 g/mol
• Exact Mass: 314.17293854 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• CHEMBL4130008

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9683	96.83%
Caco-2	+	0.5402	54.02%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7695	76.95%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8810	88.10%
OATP1B3 inhibitior	+	0.8796	87.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7502	75.02%
P-glycoprotein inhibitior	-	0.8503	85.03%
P-glycoprotein substrate	-	0.7193	71.93%
CYP3A4 substrate	+	0.5800	58.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.6358	63.58%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.7298	72.98%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.6185	61.85%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.9008	90.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4776	47.76%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9214	92.14%
Skin irritation	+	0.6334	63.34%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6105	61.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6626	66.26%
skin sensitisation	-	0.8377	83.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.8531	85.31%
Acute Oral Toxicity (c)	II	0.3594	35.94%
Estrogen receptor binding	+	0.7517	75.17%
Androgen receptor binding	+	0.5250	52.50%
Thyroid receptor binding	+	0.5139	51.39%
Glucocorticoid receptor binding	+	0.8794	87.94%
Aromatase binding	-	0.4866	48.66%
PPAR gamma	-	0.5070	50.70%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7429	74.29%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.67%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.07%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.81%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.56%	90.24%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.89%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.80%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.77%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.68%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.17%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.09%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132489986
• LOTUS: LTS0116649
• wikiData: Q105136314