10-Methoxy-2,2,7,7-tetramethyl-8,9-dihydropyrano[2,3-g]chromene

Details

• Internal ID: 610de469-7537-4f2c-9a96-d4ee820d9f8e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 10-methoxy-2,2,7,7-tetramethyl-8,9-dihydropyrano[2,3-g]chromene
• SMILES (Canonical): CC1(CCC2=C(O1)C=C3C=CC(OC3=C2OC)(C)C)C
• SMILES (Isomeric): CC1(CCC2=C(O1)C=C3C=CC(OC3=C2OC)(C)C)C
• InChI: InChI=1S/C17H22O3/c1-16(2)9-7-12-13(19-16)10-11-6-8-17(3,4)20-14(11)15(12)18-5/h6,8,10H,7,9H2,1-5H3
• InChI Key: YNZWIXRSPKXNCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.98
• 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	+	0.9934	99.34%
Caco-2	+	0.9372	93.72%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6116	61.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5932	59.32%
P-glycoprotein inhibitior	-	0.9249	92.49%
P-glycoprotein substrate	-	0.8303	83.03%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	+	0.5975	59.75%
CYP2D6 substrate	+	0.4160	41.60%
CYP3A4 inhibition	-	0.8398	83.98%
CYP2C9 inhibition	-	0.8591	85.91%
CYP2C19 inhibition	-	0.5870	58.70%
CYP2D6 inhibition	-	0.7366	73.66%
CYP1A2 inhibition	+	0.6569	65.69%
CYP2C8 inhibition	-	0.5974	59.74%
CYP inhibitory promiscuity	-	0.6838	68.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.6449	64.49%
Skin irritation	-	0.7233	72.33%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3726	37.26%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5945	59.45%
skin sensitisation	-	0.6884	68.84%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5964	59.64%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	+	0.7439	74.39%
Androgen receptor binding	-	0.5886	58.86%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	-	0.6283	62.83%
Aromatase binding	-	0.5634	56.34%
PPAR gamma	+	0.6618	66.18%
Honey bee toxicity	-	0.8215	82.15%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8101	81.01%

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.88%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.97%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.19%	96.77%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.36%	93.99%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.87%	85.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.20%	85.30%
CHEMBL2535	P11166	Glucose transporter	81.47%	98.75%

Plants that contains it

• Metacalypogeia alternifolia

Cross-Links

• PubChem: 162926980
• LOTUS: LTS0139599
• wikiData: Q105351191