[(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

Details

• Internal ID: 658b320e-2b72-499c-b96b-433a6f4a9dec
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• InChI: InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37-,38-/m1/s1
• InChI Key: SKICFPNTUBLCSB-IKWKEGAXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈F₆O₁₀
• Molecular Weight: 792.70 g/mol
• Exact Mass: 792.23691638 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.60
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	-	0.8169	81.69%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8218	82.18%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.8627	86.27%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8541	85.41%
P-glycoprotein substrate	+	0.5790	57.90%
CYP3A4 substrate	+	0.6544	65.44%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.7757	77.57%
CYP3A4 inhibition	-	0.7227	72.27%
CYP2C9 inhibition	+	0.5612	56.12%
CYP2C19 inhibition	+	0.5963	59.63%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.7360	73.60%
CYP2C8 inhibition	+	0.7718	77.18%
CYP inhibitory promiscuity	+	0.7070	70.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8330	83.30%
Carcinogenicity (trinary)	Non-required	0.4164	41.64%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8878	88.78%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9107	91.07%
Micronuclear	+	0.5792	57.92%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	-	0.8419	84.19%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6817	68.17%
Acute Oral Toxicity (c)	III	0.4664	46.64%
Estrogen receptor binding	+	0.8254	82.54%
Androgen receptor binding	+	0.7635	76.35%
Thyroid receptor binding	+	0.6953	69.53%
Glucocorticoid receptor binding	+	0.7622	76.22%
Aromatase binding	+	0.6268	62.68%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.7696	76.96%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5377	53.77%
Fish aquatic toxicity	+	0.9883	98.83%

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	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.86%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.42%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.30%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.02%	100.00%
CHEMBL2535	P11166	Glucose transporter	88.70%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.50%	92.68%
CHEMBL2581	P07339	Cathepsin D	88.04%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.74%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.58%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.89%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.72%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.30%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	82.41%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.32%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.32%	97.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.16%	83.00%
CHEMBL1907	P15144	Aminopeptidase N	82.02%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.17%	92.94%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.33%	94.97%

Plants that contains it

• Metasequoia glyptostroboides

Cross-Links

• PubChem: 51040685
• LOTUS: LTS0247223
• wikiData: Q105254837