Jasnudifloside E

Details

• Internal ID: f35384bd-23c4-4145-be60-11a33139a0eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-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(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
• 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[C@H]3[C@@H](C)COC(=O)C[C@@H]\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O)C
• InChI: InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-62-41(20)66-43-37(54)35(52)33(50)29(12-45)64-43)10-31(48)60-14-18(3)22-9-28(47)19(4)25(22)15-61-32(49)11-24-21(8-2)42(63-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(13-46)65-44/h7-8,16-19,22-25,28-30,33-38,41-47,50-55H,9-15H2,1-6H3/b20-7+,21-8+/t18-,19+,22-,23-,24-,25+,28-,29+,30+,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-/m0/s1
• InChI Key: XIWWQRZPJXTMEF-GMAOUTJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₂₃
• Molecular Weight: 961.00 g/mol
• Exact Mass: 960.38383828 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.29
• H-Bond Acceptor: 23
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6005	60.05%
Caco-2	-	0.8638	86.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7567	75.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6883	68.83%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9216	92.16%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.6396	63.96%
CYP3A4 substrate	+	0.6813	68.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8894	88.94%
CYP3A4 inhibition	-	0.8198	81.98%
CYP2C9 inhibition	-	0.9113	91.13%
CYP2C19 inhibition	-	0.8896	88.96%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	+	0.5831	58.31%
CYP inhibitory promiscuity	-	0.9654	96.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7224	72.24%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7407	74.07%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7555	75.55%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7352	73.52%
skin sensitisation	-	0.9044	90.44%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8140	81.40%
Acute Oral Toxicity (c)	III	0.5290	52.90%
Estrogen receptor binding	+	0.7821	78.21%
Androgen receptor binding	+	0.6994	69.94%
Thyroid receptor binding	+	0.5755	57.55%
Glucocorticoid receptor binding	+	0.7779	77.79%
Aromatase binding	+	0.5515	55.15%
PPAR gamma	+	0.7885	78.85%
Honey bee toxicity	-	0.7055	70.55%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9160	91.60%

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	98.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.79%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	92.08%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.46%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.45%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	87.13%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.12%	94.80%
CHEMBL2996	Q05655	Protein kinase C delta	85.84%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.45%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	84.99%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.56%	95.83%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.49%	80.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.36%	86.92%
CHEMBL5028	O14672	ADAM10	82.14%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.02%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.14%	96.90%

Plants that contains it

• Euonymus japonicus
• Jasminum nudiflorum

Cross-Links

• PubChem: 11804000
• NPASS: NPC123608
• LOTUS: LTS0147024
• wikiData: Q105328785