2,2,7,7-Tetramethyl-3,4,8,9-tetrahydropyrano[2,3-g]chromen-5-ol

Details

• Internal ID: 7e31bcce-1fb7-4846-b39c-ccb11f1d617b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 2,2,7,7-tetramethyl-3,4,8,9-tetrahydropyrano[2,3-g]chromen-5-ol
• InChI: InChI=1S/C16H22O3/c1-15(2)8-6-11-12(18-15)9-10-5-7-16(3,4)19-14(10)13(11)17/h9,17H,5-8H2,1-4H3
• InChI Key: MQIZPPOHTBDURG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7385	73.85%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8778	87.78%
P-glycoprotein inhibitior	-	0.8840	88.40%
P-glycoprotein substrate	-	0.9144	91.44%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.4948	49.48%
CYP3A4 inhibition	-	0.9601	96.01%
CYP2C9 inhibition	-	0.8179	81.79%
CYP2C19 inhibition	-	0.7176	71.76%
CYP2D6 inhibition	-	0.8592	85.92%
CYP1A2 inhibition	+	0.5786	57.86%
CYP2C8 inhibition	-	0.7936	79.36%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6007	60.07%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.7724	77.24%
Skin irritation	-	0.6686	66.86%
Skin corrosion	-	0.8657	86.57%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5432	54.32%
Micronuclear	-	0.8841	88.41%
Hepatotoxicity	-	0.5218	52.18%
skin sensitisation	-	0.7204	72.04%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7914	79.14%
Acute Oral Toxicity (c)	III	0.7519	75.19%
Estrogen receptor binding	+	0.7571	75.71%
Androgen receptor binding	+	0.6026	60.26%
Thyroid receptor binding	+	0.6288	62.88%
Glucocorticoid receptor binding	+	0.5909	59.09%
Aromatase binding	-	0.6781	67.81%
PPAR gamma	+	0.6362	63.62%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7249	72.49%

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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.87%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.47%	93.99%
CHEMBL233	P35372	Mu opioid receptor	86.26%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.03%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.27%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.17%	95.64%

Plants that contains it

• Metacalypogeia cordifolia

Cross-Links

• PubChem: 10879898
• LOTUS: LTS0070469
• wikiData: Q105170043