Yesanchinoside G

Details

• Internal ID: 35c42600-20eb-4c44-9070-1d3ac31d974c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
• InChI: InChI=1S/C53H88O23/c1-22(2)10-9-13-52(7,76-47-43(68)39(64)37(62)28(73-47)21-70-45-41(66)34(59)25(57)20-69-45)23-11-15-51(6)33(23)24(56)16-30-50(5)14-12-32(49(3,4)29(50)17-31(58)53(30,51)8)74-48-44(40(65)36(61)27(19-55)72-48)75-46-42(67)38(63)35(60)26(18-54)71-46/h10,17,23-28,30-48,54-68H,9,11-16,18-21H2,1-8H3/t23-,24+,25+,26+,27+,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52-,53-/m0/s1
• InChI Key: YDVCBZBJXUJXJK-GPVWWQEUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₈O₂₃
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.57163905 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.67
• H-Bond Acceptor: 23
• H-Bond Donor: 15
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7547	75.47%
Caco-2	-	0.9080	90.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8108	81.08%
OATP1B3 inhibitior	-	0.2571	25.71%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9154	91.54%
P-glycoprotein inhibitior	+	0.7498	74.98%
P-glycoprotein substrate	+	0.5683	56.83%
CYP3A4 substrate	+	0.7357	73.57%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8767	87.67%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	+	0.7544	75.44%
CYP inhibitory promiscuity	-	0.9421	94.21%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.5835	58.35%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8607	86.07%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7119	71.19%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.7882	78.82%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	+	0.5877	58.77%
Glucocorticoid receptor binding	+	0.7708	77.08%
Aromatase binding	+	0.6295	62.95%
PPAR gamma	+	0.8107	81.07%
Honey bee toxicity	-	0.6072	60.72%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9262	92.62%

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	99.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.74%	92.94%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.06%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.48%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.99%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.04%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	89.03%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.86%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.44%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.36%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.50%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.39%	95.58%
CHEMBL1937	Q92769	Histone deacetylase 2	85.91%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.51%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.62%	96.61%
CHEMBL5028	O14672	ADAM10	83.81%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.31%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.47%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.10%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	80.87%	97.78%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.71%	100.00%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 101201457
• NPASS: NPC265495
• LOTUS: LTS0230581
• wikiData: Q105347055