Javanicoside H

Details

• Internal ID: 91d926de-2f60-44f5-accf-d6002268e617
• 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-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-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)OC(=O)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)(C)OC(=O)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/C35H46O17/c1-13(32(4,5)52-15(3)36)8-20(38)51-25-27-34-12-48-35(27,31(45)46-7)28(43)24(42)26(34)33(6)10-18(49-30-23(41)22(40)17(37)11-47-30)21(39)14(2)16(33)9-19(34)50-29(25)44/h8,10,14,16-17,19,22-28,30,37,40-43H,9,11-12H2,1-7H3/b13-8+/t14-,16-,17+,19+,22-,23+,24+,25+,26+,27+,28-,30-,33-,34+,35-/m0/s1
• InChI Key: CLSSOLAOFYDWFS-XVNWYFGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₇
• Molecular Weight: 738.70 g/mol
• Exact Mass: 738.27349999 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.41
• H-Bond Acceptor: 17
• H-Bond Donor: 5
• Rotatable Bonds: 7

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	-	0.8667	86.67%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6862	68.62%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8429	84.29%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7448	74.48%
P-glycoprotein inhibitior	+	0.7609	76.09%
P-glycoprotein substrate	+	0.8314	83.14%
CYP3A4 substrate	+	0.7357	73.57%
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	+	0.6703	67.03%
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	-	0.9117	91.17%
Skin irritation	-	0.6910	69.10%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3664	36.64%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5499	54.99%
skin sensitisation	-	0.8257	82.57%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6354	63.54%
Acute Oral Toxicity (c)	III	0.5501	55.01%
Estrogen receptor binding	+	0.7963	79.63%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	+	0.5258	52.58%
Glucocorticoid receptor binding	+	0.7835	78.35%
Aromatase binding	+	0.7014	70.14%
PPAR gamma	+	0.7569	75.69%
Honey bee toxicity	-	0.5587	55.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
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	99.54%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.15%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.38%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.98%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.63%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	90.38%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.17%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.67%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.11%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.85%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.42%	95.71%
CHEMBL5028	O14672	ADAM10	87.31%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.14%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.87%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.53%	97.28%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.79%	97.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.64%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.43%	91.19%
CHEMBL2535	P11166	Glucose transporter	83.86%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.48%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.85%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.68%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.78%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.12%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.43%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.34%	96.90%

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: 12086836
• NPASS: NPC51888
• LOTUS: LTS0211091
• wikiData: Q104963916