(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

Details

• Internal ID: 8def872f-fead-4ff7-b6e4-935679ae770b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
• InChI: InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-20-17(15-19(22)25-18)14-16(2)24-21(20)23/h15-16H,3-14H2,1-2H3/t16-/m0/s1
• InChI Key: BHPMKXIPBPKCMZ-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.6938	69.38%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6634	66.34%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6833	68.33%
P-glycoprotein inhibitior	-	0.4319	43.19%
P-glycoprotein substrate	-	0.6607	66.07%
CYP3A4 substrate	+	0.5345	53.45%
CYP2C9 substrate	-	0.5374	53.74%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.7009	70.09%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.5842	58.42%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	+	0.5950	59.50%
CYP2C8 inhibition	-	0.7969	79.69%
CYP inhibitory promiscuity	-	0.8122	81.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7317	73.17%
Eye corrosion	-	0.9773	97.73%
Eye irritation	+	0.5480	54.80%
Skin irritation	-	0.7788	77.88%
Skin corrosion	-	0.8923	89.23%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7049	70.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.6547	65.47%
Estrogen receptor binding	-	0.6233	62.33%
Androgen receptor binding	+	0.7902	79.02%
Thyroid receptor binding	-	0.5127	51.27%
Glucocorticoid receptor binding	+	0.5393	53.93%
Aromatase binding	-	0.7140	71.40%
PPAR gamma	+	0.6553	65.53%
Honey bee toxicity	-	0.9433	94.33%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7650	76.50%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.95%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	91.52%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	90.77%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.55%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.85%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.31%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.14%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.04%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.81%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.71%	94.80%
CHEMBL1907	P15144	Aminopeptidase N	83.94%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.42%	85.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132580329
• LOTUS: LTS0256549
• wikiData: Q104936153