Javanicoside K

Details

• Internal ID: 17af17fa-ec1d-4860-b90c-a9088b3787e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-11-[(2R,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-9-ene-17-carboxylate
• SMILES (Canonical): CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3/b13-8+/t14-,15-,16+,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-,29+,32-,33+,34-/m0/s1
• InChI Key: IGJZDFGUTCEARG-XGNAMUGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₁₇
• Molecular Weight: 728.70 g/mol
• Exact Mass: 728.28915006 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -3.03
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7012	70.12%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7392	73.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8237	82.37%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8217	82.17%
P-glycoprotein inhibitior	+	0.7109	71.09%
P-glycoprotein substrate	+	0.7954	79.54%
CYP3A4 substrate	+	0.7269	72.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8943	89.43%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.8400	84.00%
CYP2C19 inhibition	-	0.8450	84.50%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8917	89.17%
CYP2C8 inhibition	+	0.5993	59.93%
CYP inhibitory promiscuity	-	0.8718	87.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5995	59.95%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9122	91.22%
Skin irritation	-	0.7143	71.43%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4084	40.84%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5039	50.39%
skin sensitisation	-	0.8488	84.88%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5287	52.87%
Acute Oral Toxicity (c)	III	0.5883	58.83%
Estrogen receptor binding	+	0.8058	80.58%
Androgen receptor binding	+	0.7088	70.88%
Thyroid receptor binding	-	0.5238	52.38%
Glucocorticoid receptor binding	+	0.7226	72.26%
Aromatase binding	+	0.6682	66.82%
PPAR gamma	+	0.7539	75.39%
Honey bee toxicity	-	0.5548	55.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9128	91.28%

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	99.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.63%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	94.47%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.38%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.82%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.78%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.43%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.99%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.59%	97.28%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.56%	96.47%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.45%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.00%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	87.02%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.11%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.08%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.72%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.08%	97.47%
CHEMBL5028	O14672	ADAM10	84.93%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.91%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.08%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.67%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.66%	93.04%

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: 11479645
• NPASS: NPC61771
• LOTUS: LTS0044049
• wikiData: Q105112675