Rocheicoside A

Details

• Internal ID: 2e793f48-2b2a-4ed0-abc8-435acc57b3f1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide
• SMILES (Canonical): CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)N4CNC(C4=O)(C)CO)OC5C(C(C(C(O5)C)N(C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)N4CN[C@](C4=O)(C)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)N(C)C)O)O
• InChI: InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)/t16-,17-,20+,22-,23-,24+,25-,27-,30-/m1/s1
• InChI Key: BXDVRSOGLZXUTQ-ZHZRTDKSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₆O₉
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.30132694 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9186	91.86%
Caco-2	-	0.8628	86.28%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5176	51.76%
OATP2B1 inhibitior	+	0.5756	57.56%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9663	96.63%
P-glycoprotein inhibitior	+	0.7273	72.73%
P-glycoprotein substrate	+	0.7314	73.14%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	+	0.5556	55.56%
CYP2C9 inhibition	-	0.7732	77.32%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.7448	74.48%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	+	0.7115	71.15%
CYP inhibitory promiscuity	-	0.8586	85.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.7207	72.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5582	55.82%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7018	70.18%
skin sensitisation	-	0.8734	87.34%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7734	77.34%
Acute Oral Toxicity (c)	III	0.6550	65.50%
Estrogen receptor binding	+	0.8173	81.73%
Androgen receptor binding	+	0.7789	77.89%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.6523	65.23%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.7771	77.71%
Honey bee toxicity	-	0.7833	78.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	97.62%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.45%	93.10%
CHEMBL4072	P07858	Cathepsin B	95.79%	93.67%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.82%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.09%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	89.32%	91.19%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	89.10%	85.83%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.71%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.35%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.02%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.92%	91.11%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	86.31%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.08%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.90%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.42%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.71%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.94%	81.11%
CHEMBL4208	P20618	Proteasome component C5	83.66%	90.00%
CHEMBL202	P00374	Dihydrofolate reductase	83.33%	89.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.52%	96.77%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.39%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	80.71%	80.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.55%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.44%	98.99%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.16%	85.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.00%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132558568
• LOTUS: LTS0253807
• wikiData: Q104947879