(2S,4S,5S)-2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane

Details

• Internal ID: ab487df6-b509-4434-8054-686695f480d5
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (2S,4S,5S)-2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane
• SMILES (Canonical): CC1C(OC(O1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
• SMILES (Isomeric): C[C@H]1[C@@H](O[C@H](O1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
• InChI: InChI=1S/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3/t12-,17+,18-/m0/s1
• InChI Key: LYZZEJQTEOAYRE-RZAIGCCYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.7569	75.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8855	88.55%
OATP1B3 inhibitior	+	0.8572	85.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5757	57.57%
P-glycoprotein inhibitior	+	0.5870	58.70%
P-glycoprotein substrate	-	0.9639	96.39%
CYP3A4 substrate	-	0.5787	57.87%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7179	71.79%
CYP3A4 inhibition	+	0.6482	64.82%
CYP2C9 inhibition	-	0.6830	68.30%
CYP2C19 inhibition	+	0.8649	86.49%
CYP2D6 inhibition	-	0.7701	77.01%
CYP1A2 inhibition	+	0.6843	68.43%
CYP2C8 inhibition	-	0.7661	76.61%
CYP inhibitory promiscuity	+	0.9391	93.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8315	83.15%
Carcinogenicity (trinary)	Danger	0.4706	47.06%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.5281	52.81%
Skin irritation	-	0.8501	85.01%
Skin corrosion	-	0.9885	98.85%
Ames mutagenesis	+	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7774	77.74%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6037	60.37%
skin sensitisation	-	0.9020	90.20%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5263	52.63%
Acute Oral Toxicity (c)	III	0.6647	66.47%
Estrogen receptor binding	+	0.7934	79.34%
Androgen receptor binding	+	0.7892	78.92%
Thyroid receptor binding	+	0.5279	52.79%
Glucocorticoid receptor binding	+	0.5646	56.46%
Aromatase binding	+	0.6158	61.58%
PPAR gamma	+	0.6442	64.42%
Honey bee toxicity	-	0.9315	93.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9581	95.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.50%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL4208	P20618	Proteasome component C5	87.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	80.90%	93.31%

Plants that contains it

• Albizia julibrissin
• Anacardium occidentale
• Anchusa officinalis
• Caryopteris mongholica
• Dalbergia rubiginosa
• Euphorbia kansui
• Illicium verum
• Mappia nimmoniana
• Mesembryanthemum tortuosum
• Satureja atropatana

Cross-Links

• PubChem: 10566139
• NPASS: NPC315