4-[[(5R,6R)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxepan-5-yl]methyl]-2-methoxyphenol

Details

• Internal ID: c120000a-bdf3-4e29-b4d7-838b2c736d9b
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-[[(5R,6R)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxepan-5-yl]methyl]-2-methoxyphenol
• SMILES (Canonical): CC1(OCC(C(CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC)C
• SMILES (Isomeric): CC1(OC[C@@H]([C@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC)C
• InChI: InChI=1S/C23H30O6/c1-23(2)28-13-17(9-15-5-7-19(24)21(11-15)26-3)18(14-29-23)10-16-6-8-20(25)22(12-16)27-4/h5-8,11-12,17-18,24-25H,9-10,13-14H2,1-4H3/t17-,18-/m0/s1
• InChI Key: YJHACFXKVFCHFP-ROUUACIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.20423867 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8668	86.68%
Caco-2	+	0.6405	64.05%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8573	85.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.8788	87.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7883	78.83%
P-glycoprotein inhibitior	+	0.7321	73.21%
P-glycoprotein substrate	-	0.7390	73.90%
CYP3A4 substrate	+	0.5175	51.75%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	+	0.3456	34.56%
CYP3A4 inhibition	-	0.7009	70.09%
CYP2C9 inhibition	-	0.6734	67.34%
CYP2C19 inhibition	-	0.6193	61.93%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8474	84.74%
CYP2C8 inhibition	+	0.6865	68.65%
CYP inhibitory promiscuity	-	0.6987	69.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8408	84.08%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7560	75.60%
Skin irritation	-	0.8645	86.45%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9151	91.51%
Micronuclear	-	0.5726	57.26%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8338	83.38%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7820	78.20%
Acute Oral Toxicity (c)	III	0.6837	68.37%
Estrogen receptor binding	+	0.9049	90.49%
Androgen receptor binding	+	0.6949	69.49%
Thyroid receptor binding	+	0.7858	78.58%
Glucocorticoid receptor binding	+	0.8541	85.41%
Aromatase binding	+	0.7391	73.91%
PPAR gamma	+	0.5799	57.99%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5451	54.51%
Fish aquatic toxicity	+	0.9916	99.16%

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	99.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.89%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.80%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.28%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.03%	95.89%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.23%	85.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.58%	85.14%

Plants that contains it

• Taxus mairei

Cross-Links

• PubChem: 163079914
• LOTUS: LTS0258637
• wikiData: Q105349255