8-(5-Amino-6-methyloxan-2-yl)oxy-2,7,13-trihydroxy-14-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione

Details

• Internal ID: ae2df4c9-08a9-4426-96b5-bd7707f20cbe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 8-(5-amino-6-methyloxan-2-yl)oxy-2,7,13-trihydroxy-14-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraene-3,11,18-trione
• InChI: InChI=1S/C37H47NO13/c1-16-13-26(40)36(45)34(44,14-16)27(50-29-11-7-22(38)17(2)47-29)15-35-33(43)30-21(32(42)37(35,36)51-35)6-5-20(31(30)41)25-10-9-24(19(4)46-25)49-28-12-8-23(39)18(3)48-28/h5-6,13,17-19,22-25,27-29,39,41,44-45H,7-12,14-15,38H2,1-4H3
• InChI Key: GOUBYAGYZSMNTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₇NO₁₃
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.30474055 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 14
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9002	90.02%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Nucleus	0.6249	62.49%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8363	83.63%
OATP1B3 inhibitior	+	0.9025	90.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	+	0.7345	73.45%
P-glycoprotein substrate	+	0.7754	77.54%
CYP3A4 substrate	+	0.7362	73.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.8064	80.64%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.7417	74.17%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	-	0.6282	62.82%
CYP2C8 inhibition	+	0.7464	74.64%
CYP inhibitory promiscuity	-	0.8817	88.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9204	92.04%
Skin irritation	-	0.7331	73.31%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5268	52.68%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5709	57.09%
skin sensitisation	-	0.8195	81.95%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4618	46.18%
Acute Oral Toxicity (c)	III	0.3780	37.80%
Estrogen receptor binding	+	0.8275	82.75%
Androgen receptor binding	+	0.7889	78.89%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	+	0.7304	73.04%
Aromatase binding	+	0.6603	66.03%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.7749	77.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.72%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.22%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.78%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.30%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	93.02%	83.82%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.07%	93.04%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.67%	95.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.62%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.21%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.48%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.89%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	89.21%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.14%	99.15%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.08%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.18%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.11%	90.24%
CHEMBL259	P32245	Melanocortin receptor 4	86.04%	95.38%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.10%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.71%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.38%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.51%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.08%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.64%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	80.63%	93.18%
CHEMBL2056	P21728	Dopamine D1 receptor	80.62%	91.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.48%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.16%	96.67%
CHEMBL4530	P00488	Coagulation factor XIII	80.15%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75154334
• LOTUS: LTS0025971
• wikiData: Q104167349