Ydcukuffvmoskz-jniptgctsa-

Details

• Internal ID: e169e34a-0506-4a2f-a2b5-095831da24a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC(=O)C)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)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[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C44H74O15/c1-21(2)11-10-14-44(9,59-39-36(54)33(51)31(49)26(19-45)57-39)23-12-16-42(7)30(23)24(47)17-28-41(6)15-13-29(48)40(4,5)37(41)25(18-43(28,42)8)56-38-35(53)34(52)32(50)27(58-38)20-55-22(3)46/h11,23-39,45,47-54H,10,12-20H2,1-9H3/t23-,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44-/m0/s1
• InChI Key: YDCUKUFFVMOSKZ-JNIPTGCTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄O₁₅
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.50277165 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

• ac-ginsenoside Rg1
• acetyl-ginsenoside Rg1
• ginsenoside acetyl-Rg1
• 6'-O-ac-ginsenoside Rg1
• 6'-O-acetyl-ginsenoside Rg1
• YDCUKUFFVMOSKZ-JNIPTGCTSA-
• InChI=1/C44H74O15/c1-21(2)11-10-14-44(9,59-39-36(54)33(51)31(49)26(19-45)57-39)23-12-16-42(7)30(23)24(47)17-28-41(6)15-13-29(48)40(4,5)37(41)25(18-43(28,42)8)56-38-35(53)34(52)32(50)27(58-38)20-55-22(3)46/h11,23-39,45,47-54H,10,12-20H2,1-9H3/t23-,24+,25-,

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7719	77.19%
Caco-2	-	0.8817	88.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	0.8727	87.27%
OATP1B1 inhibitior	+	0.8118	81.18%
OATP1B3 inhibitior	-	0.2428	24.28%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	-	0.4550	45.50%
P-glycoprotein inhibitior	+	0.7775	77.75%
P-glycoprotein substrate	-	0.6254	62.54%
CYP3A4 substrate	+	0.7326	73.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.9118	91.18%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	-	0.9069	90.69%
CYP2C8 inhibition	+	0.6685	66.85%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.5512	55.12%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7528	75.28%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5711	57.11%
Acute Oral Toxicity (c)	I	0.4409	44.09%
Estrogen receptor binding	+	0.7417	74.17%
Androgen receptor binding	+	0.7327	73.27%
Thyroid receptor binding	-	0.5616	56.16%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.6803	68.03%
PPAR gamma	+	0.7751	77.51%
Honey bee toxicity	-	0.5875	58.75%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9413	94.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.89%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.46%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	90.03%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.80%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.23%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.46%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.32%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	84.22%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.60%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.40%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.20%	94.33%
CHEMBL5028	O14672	ADAM10	82.19%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.98%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.92%	97.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.67%	97.36%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 11136628
• LOTUS: LTS0215484
• wikiData: Q105346669