2,2-Dimethyl-5-(2-phenylethyl)chromen-7-ol

Details

• Internal ID: ce1ca50d-a66c-4b76-8b26-0df75e7d2828
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2,2-dimethyl-5-(2-phenylethyl)chromen-7-ol
• SMILES (Canonical): CC1(C=CC2=C(C=C(C=C2O1)O)CCC3=CC=CC=C3)C
• SMILES (Isomeric): CC1(C=CC2=C(C=C(C=C2O1)O)CCC3=CC=CC=C3)C
• InChI: InChI=1S/C19H20O2/c1-19(2)11-10-17-15(12-16(20)13-18(17)21-19)9-8-14-6-4-3-5-7-14/h3-7,10-13,20H,8-9H2,1-2H3
• InChI Key: JHOIFKXYEQWDKG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.8899	88.99%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9806	98.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8329	83.29%
P-glycoprotein inhibitior	-	0.6031	60.31%
P-glycoprotein substrate	-	0.6527	65.27%
CYP3A4 substrate	+	0.5115	51.15%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.8420	84.20%
CYP2C9 inhibition	+	0.5394	53.94%
CYP2C19 inhibition	+	0.7605	76.05%
CYP2D6 inhibition	-	0.7438	74.38%
CYP1A2 inhibition	+	0.7132	71.32%
CYP2C8 inhibition	+	0.7016	70.16%
CYP inhibitory promiscuity	+	0.7055	70.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9717	97.17%
Eye irritation	+	0.8009	80.09%
Skin irritation	-	0.7419	74.19%
Skin corrosion	-	0.8745	87.45%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8244	82.44%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5691	56.91%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	+	0.9099	90.99%
Androgen receptor binding	+	0.6805	68.05%
Thyroid receptor binding	+	0.7421	74.21%
Glucocorticoid receptor binding	+	0.6689	66.89%
Aromatase binding	+	0.6791	67.91%
PPAR gamma	+	0.8020	80.20%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8615	86.15%

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	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.84%	86.33%
CHEMBL240	Q12809	HERG	91.71%	89.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.17%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.02%	100.00%

Plants that contains it

• Radula kojana

Cross-Links

• PubChem: 14805898
• LOTUS: LTS0104817
• wikiData: Q105128123