Hosenkoside G

Details

• Internal ID: 6d4de44f-5f9b-4c90-b21f-a5498bafdf92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-/m1/s1
• InChI Key: AJUACYVEKRAXEB-QXJSNOIISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₉
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.52938032 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.44
• H-Bond Acceptor: 19
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

• 160896-46-8
• HosenkosideG
• C47H80O19
• MFCD30724987
• orb1684542
• HY-N2242
• AKOS037515122
• FS-6921
• DA-64243
• CS-0019565

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5547	55.47%
Caco-2	-	0.8869	88.69%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6950	69.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	-	0.2178	21.78%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7503	75.03%
P-glycoprotein inhibitior	+	0.7584	75.84%
P-glycoprotein substrate	+	0.5199	51.99%
CYP3A4 substrate	+	0.7505	75.05%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9412	94.12%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.8996	89.96%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	+	0.7251	72.51%
CYP inhibitory promiscuity	-	0.9632	96.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.6088	60.88%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7748	77.48%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7664	76.64%
skin sensitisation	-	0.9136	91.36%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8344	83.44%
Acute Oral Toxicity (c)	III	0.4404	44.04%
Estrogen receptor binding	+	0.7694	76.94%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	-	0.5810	58.10%
Glucocorticoid receptor binding	+	0.6198	61.98%
Aromatase binding	+	0.6396	63.96%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.6150	61.50%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8762	87.62%

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	97.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.91%	95.89%
CHEMBL233	P35372	Mu opioid receptor	88.43%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL3589	P55263	Adenosine kinase	88.00%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	87.86%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.35%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.96%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.93%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.04%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.85%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.97%	91.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.55%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.50%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.09%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.70%	95.83%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.60%	95.71%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.57%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.47%	95.56%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.16%	85.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.15%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.14%	99.17%

Plants that contains it

• Impatiens balsamina

Cross-Links

• PubChem: 102004930
• NPASS: NPC85134
• LOTUS: LTS0037041
• wikiData: Q104913395