5-(3-Hydroxy-5-methylphenoxy)-2,2,7-trimethyl-3,4-dihydrochromen-3-ol

Details

• Internal ID: d708bd30-8bdc-46cd-97fa-b6ce4332bcbb
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 5-(3-hydroxy-5-methylphenoxy)-2,2,7-trimethyl-3,4-dihydrochromen-3-ol
• InChI: InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(21)19(3,4)23-17/h5-9,18,20-21H,10H2,1-4H3
• InChI Key: HEGIMVHEUZBBLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.6962	69.62%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5811	58.11%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6499	64.99%
P-glycoprotein inhibitior	-	0.8006	80.06%
P-glycoprotein substrate	-	0.8930	89.30%
CYP3A4 substrate	+	0.5841	58.41%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.9436	94.36%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.7398	73.98%
CYP2D6 inhibition	-	0.8040	80.40%
CYP1A2 inhibition	+	0.7083	70.83%
CYP2C8 inhibition	+	0.5771	57.71%
CYP inhibitory promiscuity	-	0.7935	79.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6125	61.25%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.5922	59.22%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7356	73.56%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.8189	81.89%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7267	72.67%
Acute Oral Toxicity (c)	III	0.7375	73.75%
Estrogen receptor binding	+	0.6952	69.52%
Androgen receptor binding	+	0.5628	56.28%
Thyroid receptor binding	+	0.6594	65.94%
Glucocorticoid receptor binding	+	0.7343	73.43%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	+	0.8875	88.75%
Honey bee toxicity	-	0.6979	69.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8996	89.96%

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	97.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.70%	95.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.39%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.00%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.32%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.93%	97.88%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.65%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.18%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064096
• LOTUS: LTS0096185
• wikiData: Q104167758