2-[2,3-dihydroxy-4-[3-hydroxy-5-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E)-7-[3,4-dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-3-pyridinylidene)hepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide

Details

• Internal ID: a124a259-a1dc-4c8a-afc0-173f14666ce8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[2,3-dihydroxy-4-[3-hydroxy-5-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E)-7-[3,4-dihydroxy-5-[(1E,3E,5E,7E)-7-hydroxy-6-methyl-7-(1-methyl-2,4-dioxo-3-pyridinylidene)hepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
• InChI: InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,63-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+,41-40+
• InChI Key: ZLECMEJICSWJLT-LIWMBINXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₈₈N₂O₂₀
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.59304320 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 20
• H-Bond Donor: 8
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7088	70.88%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6208	62.08%
OATP2B1 inhibitior	-	0.7263	72.63%
OATP1B1 inhibitior	+	0.8029	80.29%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8969	89.69%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8260	82.60%
CYP3A4 substrate	+	0.7414	74.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8846	88.46%
CYP2C9 inhibition	-	0.7953	79.53%
CYP2C19 inhibition	-	0.7930	79.30%
CYP2D6 inhibition	-	0.8807	88.07%
CYP1A2 inhibition	-	0.8214	82.14%
CYP2C8 inhibition	+	0.7913	79.13%
CYP inhibitory promiscuity	-	0.7809	78.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7289	72.89%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7768	77.68%
Acute Oral Toxicity (c)	III	0.5957	59.57%
Estrogen receptor binding	+	0.7870	78.70%
Androgen receptor binding	+	0.7284	72.84%
Thyroid receptor binding	+	0.6520	65.20%
Glucocorticoid receptor binding	+	0.7918	79.18%
Aromatase binding	+	0.6175	61.75%
PPAR gamma	+	0.8105	81.05%
Honey bee toxicity	-	0.6200	62.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8089	80.89%

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	98.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.95%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.82%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.49%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	92.44%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.92%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.58%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.29%	93.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	87.99%	80.00%
CHEMBL4208	P20618	Proteasome component C5	87.05%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.85%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.54%	97.25%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.47%	87.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.27%	92.29%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.26%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.29%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	82.90%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.43%	95.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.35%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.73%	95.56%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.46%	88.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.28%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54676086
• LOTUS: LTS0177306
• wikiData: Q105378864