15-(4,5-Dihydroxy-6-methyloxan-2-yl)-8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione

Details

• Internal ID: 28f2b0a5-4e9c-4b83-99b5-cc369daedb10
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 15-(4,5-dihydroxy-6-methyloxan-2-yl)-8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione
• InChI: InChI=1S/C47H55NO16/c1-19-13-32(52)47(58)38-25(11-12-46(47,18-19)64-34-15-28(48(5)6)43(22(4)61-34)62-33-17-30(51)40(54)21(3)60-33)41(55)37-36-27(14-26(42(37)56)31-16-29(50)39(53)20(2)59-31)35(45(57)63-44(36)38)23-7-9-24(49)10-8-23/h7-12,14,19-22,28-31,33-34,39-40,43,49-51,53-54,56,58H,13,15-18H2,1-6H3
• InChI Key: UQUWTRHBIDIQNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₅NO₁₆
• Molecular Weight: 889.90 g/mol
• Exact Mass: 889.35208467 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4545	45.45%
OATP2B1 inhibitior	-	0.7234	72.34%
OATP1B1 inhibitior	+	0.8295	82.95%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9661	96.61%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.8395	83.95%
CYP3A4 substrate	+	0.7506	75.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.8203	82.03%
CYP2D6 inhibition	-	0.8402	84.02%
CYP1A2 inhibition	-	0.6700	67.00%
CYP2C8 inhibition	+	0.7599	75.99%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4531	45.31%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.7669	76.69%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7206	72.06%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5428	54.28%
skin sensitisation	-	0.8567	85.67%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9504	95.04%
Acute Oral Toxicity (c)	III	0.5094	50.94%
Estrogen receptor binding	+	0.8429	84.29%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.5930	59.30%
Glucocorticoid receptor binding	+	0.7896	78.96%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.8090	80.90%
Honey bee toxicity	-	0.6484	64.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9869	98.69%

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	99.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.05%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.04%	95.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.70%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.75%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.53%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	93.42%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.40%	99.23%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.67%	96.69%
CHEMBL242	Q92731	Estrogen receptor beta	91.18%	98.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.24%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.22%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.01%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.29%	96.67%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.79%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.25%	92.68%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.63%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.53%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.51%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.50%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.91%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.27%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816632
• LOTUS: LTS0092206
• wikiData: Q104198722