4-(7,7-Dimethylfuro[3,2-g]chromen-2-yl)phenol

Details

• Internal ID: be74df2e-6960-41b6-a779-1f75e1096d1b
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-(7,7-dimethylfuro[3,2-g]chromen-2-yl)phenol
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC=C(C=C4)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC=C(C=C4)O)C
• InChI: InChI=1S/C19H16O3/c1-19(2)8-7-13-9-14-10-16(12-3-5-15(20)6-4-12)21-17(14)11-18(13)22-19/h3-11,20H,1-2H3
• InChI Key: GQRJEBZESAXFAK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₃
• Molecular Weight: 292.30 g/mol
• Exact Mass: 292.109944368 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.99
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2333780
• 4-(7,7-dimethylfuro[3,2-g]chromen-2-yl)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.5558	55.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8179	81.79%
OATP2B1 inhibitior	-	0.7212	72.12%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7642	76.42%
P-glycoprotein inhibitior	+	0.6461	64.61%
P-glycoprotein substrate	-	0.6004	60.04%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7174	71.74%
CYP3A4 inhibition	-	0.5781	57.81%
CYP2C9 inhibition	+	0.8437	84.37%
CYP2C19 inhibition	+	0.7828	78.28%
CYP2D6 inhibition	-	0.7253	72.53%
CYP1A2 inhibition	+	0.6602	66.02%
CYP2C8 inhibition	+	0.8855	88.55%
CYP inhibitory promiscuity	+	0.8444	84.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.4178	41.78%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.7136	71.36%
Skin irritation	-	0.7229	72.29%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6726	67.26%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6333	63.33%
skin sensitisation	-	0.7168	71.68%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6536	65.36%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	+	0.9782	97.82%
Androgen receptor binding	+	0.8087	80.87%
Thyroid receptor binding	+	0.8332	83.32%
Glucocorticoid receptor binding	+	0.9358	93.58%
Aromatase binding	+	0.9090	90.90%
PPAR gamma	+	0.8177	81.77%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9581	95.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	97.38%	98.35%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.95%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.56%	93.10%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.08%	91.23%
CHEMBL4208	P20618	Proteasome component C5	83.34%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.14%	95.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71579377
• NPASS: NPC272194
• ChEMBL: CHEMBL2333780