[(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate

Details

• Internal ID: f9e5f8b8-97a5-4f59-b54d-621edd842d29
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate
• InChI: InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11?,12+,14+,15-/m1/s1
• InChI Key: GUSFNHMDMCPUPO-ZJXDWKRLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	+	0.8666	86.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8038	80.38%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9279	92.79%
P-glycoprotein inhibitior	-	0.8247	82.47%
P-glycoprotein substrate	-	0.8476	84.76%
CYP3A4 substrate	+	0.6441	64.41%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.8422	84.22%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5995	59.95%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7343	73.43%
Skin irritation	-	0.6878	68.78%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	-	0.6819	68.19%
Human Ether-a-go-go-Related Gene inhibition	-	0.6911	69.11%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9237	92.37%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.4671	46.71%
Estrogen receptor binding	+	0.6556	65.56%
Androgen receptor binding	+	0.7269	72.69%
Thyroid receptor binding	-	0.5442	54.42%
Glucocorticoid receptor binding	+	0.5495	54.95%
Aromatase binding	-	0.7267	72.67%
PPAR gamma	-	0.5868	58.68%
Honey bee toxicity	-	0.7976	79.76%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.32%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.15%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.82%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.96%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.05%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.17%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.72%	92.50%

Plants that contains it

• Artemisia carvifolia

Cross-Links

• PubChem: 10660540
• NPASS: NPC154254