[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate

Details

• Internal ID: f132b104-2d3c-4d96-beba-39b2d83fd252
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
• InChI: InChI=1S/C23H38O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h9,14-15,17-20,22,25H,8,10-12H2,1-7H3/t14-,15+,17-,18-,19-,20+,22-/m0/s1
• InChI Key: ASUPYJUWXMBZOQ-JCTMOKGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.26175355 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9699	96.99%
Caco-2	-	0.5652	56.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7802	78.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8709	87.09%
OATP1B3 inhibitior	+	0.8606	86.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4668	46.68%
P-glycoprotein inhibitior	-	0.4345	43.45%
P-glycoprotein substrate	-	0.6569	65.69%
CYP3A4 substrate	+	0.6294	62.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.7064	70.64%
CYP2C9 inhibition	-	0.7837	78.37%
CYP2C19 inhibition	-	0.7079	70.79%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.8759	87.59%
CYP2C8 inhibition	-	0.5884	58.84%
CYP inhibitory promiscuity	-	0.8222	82.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.5844	58.44%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4788	47.88%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5111	51.11%
skin sensitisation	-	0.7214	72.14%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8462	84.62%
Acute Oral Toxicity (c)	III	0.6942	69.42%
Estrogen receptor binding	+	0.7273	72.73%
Androgen receptor binding	-	0.5165	51.65%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.6774	67.74%
Aromatase binding	+	0.5919	59.19%
PPAR gamma	+	0.6467	64.67%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.81%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	92.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.24%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.58%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.83%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.21%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.18%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.83%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.26%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.75%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.27%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.07%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.96%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.74%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%
CHEMBL5028	O14672	ADAM10	80.44%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

• Pittosporum venulosum

Cross-Links

• PubChem: 122180071
• LOTUS: LTS0040723
• wikiData: Q104918075