Javanicoside F

Details

• Internal ID: bbf9dc1a-d7f9-433c-ad03-5fda07f2bde6
• 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-[(E)-3-methylpent-2-enoyl]oxy-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
• SMILES (Canonical): CCC(=CC(=O)OC1C2C34COC2(C(C(C3C5(C=C(C(=O)C(C5CC4OC1=O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC)C
• SMILES (Isomeric): CC/C(=C/C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@]5(C=C(C(=O)[C@H]([C@@H]5C[C@H]4OC1=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC)/C
• InChI: InChI=1S/C33H44O16/c1-6-12(2)7-18(35)49-24-26-32-11-45-33(26,30(43)44-5)27(41)23(40)25(32)31(4)9-15(19(36)13(3)14(31)8-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(10-34)47-29/h7,9,13-14,16-17,20-27,29,34,37-41H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,17+,20+,21-,22+,23+,24+,25+,26+,27-,29+,31-,32+,33-/m0/s1
• InChI Key: SVLMUIWHTIHSPF-JNNRAAQNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₆
• Molecular Weight: 696.70 g/mol
• Exact Mass: 696.26293531 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -1.98
• H-Bond Acceptor: 16
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

• CHEMBL510116

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8171	81.71%
Caco-2	-	0.8734	87.34%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6573	65.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8239	82.39%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8036	80.36%
P-glycoprotein inhibitior	+	0.7264	72.64%
P-glycoprotein substrate	+	0.7732	77.32%
CYP3A4 substrate	+	0.7179	71.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.7883	78.83%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.8783	87.83%
CYP2C8 inhibition	+	0.6539	65.39%
CYP inhibitory promiscuity	-	0.8351	83.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5768	57.68%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9166	91.66%
Skin irritation	-	0.6541	65.41%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6753	67.53%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8821	88.21%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6155	61.55%
Acute Oral Toxicity (c)	III	0.6647	66.47%
Estrogen receptor binding	+	0.7812	78.12%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	-	0.5477	54.77%
Glucocorticoid receptor binding	+	0.6840	68.40%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.7099	70.99%
Honey bee toxicity	-	0.6299	62.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9525	95.25%

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	99.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.74%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.95%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.83%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.81%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.11%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL4072	P07858	Cathepsin B	86.23%	93.67%
CHEMBL2996	Q05655	Protein kinase C delta	85.92%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	85.18%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.72%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.30%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.57%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.04%	99.17%

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: 11445415
• NPASS: NPC141215
• LOTUS: LTS0035901
• wikiData: Q105262161