Neonuezhenide

Details

• Internal ID: 2053bb0b-3a8f-4f3c-80d8-4e72955389cf
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
• InChI Key: IQOYABZSYGZAAQ-OEUACMKRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₈
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.23711449 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.81
• H-Bond Acceptor: 18
• H-Bond Donor: 9
• Rotatable Bonds: 12

Synonyms

• 96382-91-1
• Methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• CHEMBL4744112
• HY-N1449
• AKOS040760150
• AC-34910
• CS-0016890
• 2'-(3',4'-Dihydroxyphenyl) ethyl-(6''-O-oleoside-11-methyl ester)-|A-D-glucopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7233	72.33%
Caco-2	-	0.8860	88.60%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7673	76.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7526	75.26%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4748	47.48%
P-glycoprotein inhibitior	+	0.6396	63.96%
P-glycoprotein substrate	+	0.5527	55.27%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8751	87.51%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.7571	75.71%
CYP2C19 inhibition	-	0.7107	71.07%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.7703	77.03%
CYP2C8 inhibition	+	0.7889	78.89%
CYP inhibitory promiscuity	-	0.8090	80.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6903	69.03%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9179	91.79%
Skin irritation	-	0.8179	81.79%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4614	46.14%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8234	82.34%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6944	69.44%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	+	0.7925	79.25%
Androgen receptor binding	+	0.5956	59.56%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	+	0.7246	72.46%
Aromatase binding	+	0.5817	58.17%
PPAR gamma	+	0.6987	69.87%
Honey bee toxicity	-	0.7067	70.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8678	86.78%

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	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.18%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	94.21%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	93.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.83%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.85%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.16%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.69%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.40%	96.90%
CHEMBL3194	P02766	Transthyretin	82.04%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.94%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.94%	95.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.33%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.03%	90.71%

Plants that contains it

• Ligustrum lucidum
• Tetradium ruticarpum

Cross-Links

• PubChem: 101720830
• NPASS: NPC198577
• LOTUS: LTS0177314
• wikiData: Q105118110