5-Methoxy-2,2,7,7-tetramethyl-3,4,8,9-tetrahydropyrano[2,3-g]chromene

Details

• Internal ID: ed761ed4-8231-4b04-ba1a-5391f94f5846
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 5-methoxy-2,2,7,7-tetramethyl-3,4,8,9-tetrahydropyrano[2,3-g]chromene
• InChI: InChI=1S/C17H24O3/c1-16(2)9-7-12-13(19-16)10-11-6-8-17(3,4)20-14(11)15(12)18-5/h10H,6-9H2,1-5H3
• InChI Key: VBBMEKHRHXXAQX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 3
• 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	+	0.9914	99.14%
Caco-2	+	0.9412	94.12%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6505	65.05%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8404	84.04%
P-glycoprotein inhibitior	-	0.8602	86.02%
P-glycoprotein substrate	-	0.9142	91.42%
CYP3A4 substrate	+	0.5360	53.60%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	+	0.5577	55.77%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.6539	65.39%
CYP2D6 inhibition	-	0.7965	79.65%
CYP1A2 inhibition	+	0.6530	65.30%
CYP2C8 inhibition	-	0.7549	75.49%
CYP inhibitory promiscuity	-	0.8340	83.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	-	0.9769	97.69%
Eye irritation	+	0.7947	79.47%
Skin irritation	-	0.7317	73.17%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4230	42.30%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.7472	74.72%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.6998	69.98%
Estrogen receptor binding	+	0.6474	64.74%
Androgen receptor binding	+	0.5356	53.56%
Thyroid receptor binding	+	0.6501	65.01%
Glucocorticoid receptor binding	-	0.4731	47.31%
Aromatase binding	-	0.7273	72.73%
PPAR gamma	+	0.5963	59.63%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.3660	36.60%

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	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.34%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.43%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.47%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.22%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.46%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.71%	98.95%

Plants that contains it

• Metacalypogeia cordifolia

Cross-Links

• PubChem: 10858756
• LOTUS: LTS0145758
• wikiData: Q105283145