(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

Details

• Internal ID: 5aea1435-de05-4fac-a7ab-eb1b3f726e60
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
• InChI: InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-21-18(16-20(23)26-19)15-17(2)25-22(21)24/h3-4,16-17H,5-15H2,1-2H3/b4-3+/t17-/m0/s1
• InChI Key: GDPLHYVNEPCEPF-IDOMTICXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.37
• 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	+	0.9864	98.64%
Caco-2	+	0.5857	58.57%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6633	66.33%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8312	83.12%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7981	79.81%
P-glycoprotein inhibitior	+	0.6483	64.83%
P-glycoprotein substrate	-	0.7207	72.07%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	0.5650	56.50%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.5631	56.31%
CYP2C9 inhibition	-	0.8236	82.36%
CYP2C19 inhibition	-	0.6910	69.10%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	+	0.5880	58.80%
CYP2C8 inhibition	-	0.8053	80.53%
CYP inhibitory promiscuity	-	0.7461	74.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7315	73.15%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.6565	65.65%
Skin irritation	-	0.7283	72.83%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8219	82.19%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8051	80.51%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7563	75.63%
Acute Oral Toxicity (c)	III	0.5194	51.94%
Estrogen receptor binding	+	0.5712	57.12%
Androgen receptor binding	+	0.7569	75.69%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	+	0.6789	67.89%
Aromatase binding	-	0.6685	66.85%
PPAR gamma	+	0.6784	67.84%
Honey bee toxicity	-	0.8747	87.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	98.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.28%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.59%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.58%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.02%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.23%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132500382
• LOTUS: LTS0139879
• wikiData: Q105006865