7-Methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Details

• Internal ID: 1e1153e1-3d4d-4f6a-bb5f-291b24292d0d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxy compounds
• IUPAC Name: 7-methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
• InChI: InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
• InChI Key: HDEVIKJSKVDTJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7783	77.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9816	98.16%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5863	58.63%
P-glycoprotein inhibitior	-	0.8779	87.79%
P-glycoprotein substrate	-	0.9471	94.71%
CYP3A4 substrate	+	0.5730	57.30%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7487	74.87%
CYP3A4 inhibition	-	0.6098	60.98%
CYP2C9 inhibition	-	0.9360	93.60%
CYP2C19 inhibition	+	0.6107	61.07%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	+	0.9041	90.41%
CYP2C8 inhibition	-	0.6123	61.23%
CYP inhibitory promiscuity	+	0.5844	58.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5949	59.49%
Eye corrosion	-	0.9647	96.47%
Eye irritation	-	0.6306	63.06%
Skin irritation	-	0.6428	64.28%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6908	69.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8579	85.79%
Acute Oral Toxicity (c)	III	0.4871	48.71%
Estrogen receptor binding	+	0.6126	61.26%
Androgen receptor binding	-	0.5393	53.93%
Thyroid receptor binding	-	0.5930	59.30%
Glucocorticoid receptor binding	-	0.5853	58.53%
Aromatase binding	+	0.6115	61.15%
PPAR gamma	-	0.6205	62.05%
Honey bee toxicity	-	0.8538	85.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9556	95.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.57%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.43%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.00%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.03%	94.23%
CHEMBL240	Q12809	HERG	80.37%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

• Angelica dahurica

Cross-Links

• PubChem: 77519186
• NPASS: NPC147990