methyl 2-[(2S,6S)-6-(10-phenyldecyl)oxan-2-yl]acetate

Details

• Internal ID: 788d19a4-cc84-4a0c-b019-c94f41d49774
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: methyl 2-[(2S,6S)-6-(10-phenyldecyl)oxan-2-yl]acetate
• SMILES (Canonical): COC(=O)CC1CCCC(O1)CCCCCCCCCCC2=CC=CC=C2
• SMILES (Isomeric): COC(=O)C[C@@H]1CCC[C@@H](O1)CCCCCCCCCCC2=CC=CC=C2
• InChI: InChI=1S/C24H38O3/c1-26-24(25)20-23-19-13-18-22(27-23)17-12-7-5-3-2-4-6-9-14-21-15-10-8-11-16-21/h8,10-11,15-16,22-23H,2-7,9,12-14,17-20H2,1H3/t22-,23-/m0/s1
• InChI Key: UYTVHKZGZWOESS-GOTSBHOMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.28209507 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.24
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5429	54.29%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5238	52.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6921	69.21%
P-glycoprotein inhibitior	+	0.5836	58.36%
P-glycoprotein substrate	-	0.5348	53.48%
CYP3A4 substrate	+	0.5985	59.85%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	-	0.9203	92.03%
CYP2C9 inhibition	-	0.6832	68.32%
CYP2C19 inhibition	+	0.6550	65.50%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	+	0.6022	60.22%
CYP2C8 inhibition	+	0.4894	48.94%
CYP inhibitory promiscuity	+	0.5324	53.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6922	69.22%
Eye corrosion	-	0.7807	78.07%
Eye irritation	-	0.6669	66.69%
Skin irritation	-	0.6554	65.54%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8697	86.97%
Micronuclear	-	0.8915	89.15%
Hepatotoxicity	-	0.6040	60.40%
skin sensitisation	-	0.9247	92.47%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6090	60.90%
Acute Oral Toxicity (c)	III	0.6593	65.93%
Estrogen receptor binding	+	0.7619	76.19%
Androgen receptor binding	-	0.5583	55.83%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.5542	55.42%
Aromatase binding	-	0.5090	50.90%
PPAR gamma	-	0.6290	62.90%
Honey bee toxicity	-	0.9681	96.81%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8149	81.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.94%	99.17%
CHEMBL5028	O14672	ADAM10	86.87%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.61%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.22%	95.50%

Plants that contains it

• Piper sanctum

Cross-Links

• PubChem: 21574239
• LOTUS: LTS0132235
• wikiData: Q105281941