Javanicoside E

Details

• Internal ID: 41af2d99-d5f9-48c7-ba7e-3aee938edc62
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-(4-acetyloxy-3,4-dimethylpentanoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• InChI: InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13?,14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1
• InChI Key: RNORYGZHCHYTFY-PXHAWNDJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₈
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.29971474 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.97
• H-Bond Acceptor: 18
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

• methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-(4-acetyloxy-3,4-dimethylpentanoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-11-ene-17-carboxylate
• methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-(4-acetyloxy-3,4-dimethylpentanoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• RefChem:150425
• 713503-95-8
• CHEMBL508819
• SCHEMBL31237765

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7045	70.45%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7250	72.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8214	82.14%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7211	72.11%
P-glycoprotein inhibitior	+	0.7576	75.76%
P-glycoprotein substrate	+	0.7745	77.45%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.8661	86.61%
CYP2C9 inhibition	-	0.8421	84.21%
CYP2C19 inhibition	-	0.8553	85.53%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.8979	89.79%
CYP2C8 inhibition	+	0.6297	62.97%
CYP inhibitory promiscuity	-	0.8932	89.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.7224	72.24%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4303	43.03%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5329	53.29%
Acute Oral Toxicity (c)	III	0.5732	57.32%
Estrogen receptor binding	+	0.7633	76.33%
Androgen receptor binding	+	0.7341	73.41%
Thyroid receptor binding	-	0.5173	51.73%
Glucocorticoid receptor binding	+	0.7497	74.97%
Aromatase binding	+	0.6592	65.92%
PPAR gamma	+	0.7533	75.33%
Honey bee toxicity	-	0.6444	64.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9469	94.69%

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	99.67%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	96.42%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.44%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.96%	89.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.36%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.40%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.21%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.17%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.13%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.79%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.34%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.83%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.13%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.65%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.44%	94.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.21%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.03%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.95%	96.47%
CHEMBL5028	O14672	ADAM10	81.66%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.31%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.81%	99.23%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.68%	82.50%
CHEMBL299	P17252	Protein kinase C alpha	80.55%	98.03%
CHEMBL3776	Q14790	Caspase-8	80.45%	97.06%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.37%	100.00%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 11274270
• NPASS: NPC54614