Biscopyran

Details

• Internal ID: 04bba6ba-24d7-4555-9947-3b7225584a2d
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (Z)-2-methoxy-1-[(2R,7S)-2-[(Z)-2-methoxybut-2-enoyl]-3,4,5,6-tetramethyl-2,7-dihydropyrano[2,3-b]pyran-7-yl]but-2-en-1-one
• InChI: InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3/b15-9-,16-10-/t20-,21+
• InChI Key: YPPQLGPCXICENU-NAPRVIBBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.7738	77.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6966	69.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7472	74.72%
P-glycoprotein inhibitior	+	0.7534	75.34%
P-glycoprotein substrate	-	0.9005	90.05%
CYP3A4 substrate	-	0.5376	53.76%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8790	87.90%
CYP3A4 inhibition	+	0.5818	58.18%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.7356	73.56%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.6834	68.34%
CYP2C8 inhibition	-	0.8371	83.71%
CYP inhibitory promiscuity	+	0.6100	61.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Danger	0.4536	45.36%
Eye corrosion	-	0.9549	95.49%
Eye irritation	+	0.5595	55.95%
Skin irritation	-	0.6801	68.01%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6288	62.88%
Micronuclear	+	0.5801	58.01%
Hepatotoxicity	+	0.6660	66.60%
skin sensitisation	-	0.7072	70.72%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4808	48.08%
Acute Oral Toxicity (c)	III	0.4975	49.75%
Estrogen receptor binding	+	0.7785	77.85%
Androgen receptor binding	+	0.6299	62.99%
Thyroid receptor binding	+	0.5667	56.67%
Glucocorticoid receptor binding	+	0.6359	63.59%
Aromatase binding	-	0.6169	61.69%
PPAR gamma	+	0.6834	68.34%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8970	89.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.98%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.94%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.67%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585310
• LOTUS: LTS0158156
• wikiData: Q77420014