Javanicoside G

Details

• Internal ID: f5b8f471-24e5-41e4-b08e-2469a15aeb8f
• 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)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
• SMILES (Canonical): CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(CO6)O)O)O)C)O)O)C(=O)OC
• SMILES (Isomeric): C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)O)C(=O)OC
• InChI: InChI=1S/C31H40O15/c1-11(2)6-17(33)46-22-24-30-10-43-31(24,28(40)41-5)25(38)21(37)23(30)29(4)8-15(44-27-20(36)19(35)14(32)9-42-27)18(34)12(3)13(29)7-16(30)45-26(22)39/h6,8,12-14,16,19-25,27,32,35-38H,7,9-10H2,1-5H3/t12-,13-,14+,16+,19-,20+,21+,22+,23+,24+,25-,27-,29-,30+,31-/m0/s1
• InChI Key: KNKDBFWJWQKQFM-CLRQDENPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₅
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.23672056 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 15
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8175	81.75%
Caco-2	-	0.8669	86.69%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6862	68.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6951	69.51%
P-glycoprotein inhibitior	+	0.7169	71.69%
P-glycoprotein substrate	+	0.8370	83.70%
CYP3A4 substrate	+	0.7195	71.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.8651	86.51%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8635	86.35%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.8957	89.57%
CYP2C8 inhibition	+	0.5980	59.80%
CYP inhibitory promiscuity	-	0.9450	94.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5513	55.13%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9210	92.10%
Skin irritation	-	0.6910	69.10%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6550	65.50%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.8257	82.57%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6119	61.19%
Acute Oral Toxicity (c)	III	0.5501	55.01%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.7228	72.28%
Thyroid receptor binding	-	0.5196	51.96%
Glucocorticoid receptor binding	+	0.6783	67.83%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	+	0.7207	72.07%
Honey bee toxicity	-	0.5624	56.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9253	92.53%

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	99.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.56%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.38%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.87%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.69%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.49%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.39%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.57%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.51%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.15%	97.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.75%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.11%	91.24%
CHEMBL5028	O14672	ADAM10	85.68%	97.50%
CHEMBL2581	P07339	Cathepsin D	85.17%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.37%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.84%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.40%	97.14%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.36%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.28%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.21%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Asplenium normale
• Brucea javanica
• Carpobrotus edulis
• Castanea crenata
• Centrolobium tomentosum
• Ceratophyllum submersum
• Dracocephalum kotschyi
• Lippia carviodora
• Myrica nana
• Psilostrophe cooperi
• Sideritis tragoriganum
• Solanum jamaicense
• Trifolium alexandrinum

Cross-Links

• PubChem: 12086835
• NPASS: NPC234029