2-[1-Hydroxy-2-[2-hydroxy-2-(6-oxo-2,3-dihydropyran-2-yl)-1-phenylethoxy]-2-phenylethyl]-2,3-dihydropyran-6-one

Details

• Internal ID: 68db99a8-5783-4fe3-8d80-3cdfa3de2996
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 2-[1-hydroxy-2-[2-hydroxy-2-(6-oxo-2,3-dihydropyran-2-yl)-1-phenylethoxy]-2-phenylethyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): C1C=CC(=O)OC1C(C(C2=CC=CC=C2)OC(C3=CC=CC=C3)C(C4CC=CC(=O)O4)O)O
• SMILES (Isomeric): C1C=CC(=O)OC1C(C(C2=CC=CC=C2)OC(C3=CC=CC=C3)C(C4CC=CC(=O)O4)O)O
• InChI: InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2
• InChI Key: FFAHIROHRBNAFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₇
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.16785316 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8400	84.00%
Caco-2	-	0.7426	74.26%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7797	77.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6641	66.41%
P-glycoprotein inhibitior	+	0.7098	70.98%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.8420	84.20%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5167	51.67%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.7781	77.81%
Skin irritation	-	0.7575	75.75%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6636	66.36%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.8241	82.41%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.5051	50.51%
Estrogen receptor binding	-	0.4829	48.29%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6050	60.50%
Glucocorticoid receptor binding	-	0.6944	69.44%
Aromatase binding	-	0.5925	59.25%
PPAR gamma	+	0.5957	59.57%
Honey bee toxicity	-	0.7423	74.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8638	86.38%

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	93.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.47%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.13%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.30%	85.14%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.62%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.56%	93.56%

Plants that contains it

• Goniothalamus amuyon

Cross-Links

• PubChem: 162893189
• LOTUS: LTS0118799
• wikiData: Q104994308