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)-7-(2-hydroxy-1-methyl-4-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide

Details

• Internal ID: 9171aeae-49ee-461a-bf1f-25587932c527
• 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)-7-(2-hydroxy-1-methyl-4-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
• SMILES (Canonical): CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(N(C=CC2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC)O)OC)OC)O)O)O
• SMILES (Isomeric): CCC(C(=O)NC/C=C/C=C(\C)/C(C(C)C1C(C(C(O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(N(C=CC2=O)C)O)O)O)OC)C3(C(C(C(C(O3)/C=C/C=C/C)(C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC)O)OC)OC)O)O)O
• 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/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+
• InChI Key: UKJUBQQKUQHKQI-OUYMVFBDSA-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: 3.80
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 21
• H-Bond Donor: 8
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5881	58.81%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5618	56.18%
OATP2B1 inhibitior	-	0.7268	72.68%
OATP1B1 inhibitior	+	0.8057	80.57%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9469	94.69%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8322	83.22%
CYP3A4 substrate	+	0.7425	74.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.7413	74.13%
CYP2C9 inhibition	-	0.6948	69.48%
CYP2C19 inhibition	-	0.7000	70.00%
CYP2D6 inhibition	-	0.8378	83.78%
CYP1A2 inhibition	-	0.7422	74.22%
CYP2C8 inhibition	+	0.8114	81.14%
CYP inhibitory promiscuity	-	0.6225	62.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5286	52.86%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7175	71.75%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7515	75.15%
Acute Oral Toxicity (c)	III	0.6125	61.25%
Estrogen receptor binding	+	0.7912	79.12%
Androgen receptor binding	+	0.7353	73.53%
Thyroid receptor binding	+	0.6578	65.78%
Glucocorticoid receptor binding	+	0.7848	78.48%
Aromatase binding	+	0.6378	63.78%
PPAR gamma	+	0.8114	81.14%
Honey bee toxicity	-	0.6042	60.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9169	91.69%

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	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.31%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.29%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.94%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.92%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	90.81%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.97%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	89.49%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.30%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.94%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.93%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.83%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.62%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	82.87%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.23%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.11%	94.00%
CHEMBL4072	P07858	Cathepsin B	82.07%	93.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.49%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.86%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.85%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.10%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6436033
• LOTUS: LTS0188342
• wikiData: Q105274607