pseudo-ginsenoside F11

Details

• Internal ID: 0c1cde04-d81f-483c-ba10-c46591792cb0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S)-2-[(2R)-2-[[(8R,10R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C([C@@H](O1)OC2[C@@H](OC(C(C2O)O)CO)OC3C[C@@]4(C(CC(C5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)C)O)O)O
• InChI: InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20-,21?,22?,23?,24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35-,36+,39+,40+,41+,42-/m0/s1
• InChI Key: JBGYSAVRIDZNKA-VUIFLECGSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₄
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49220697 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

• MLS002473294
• HMS2205M07
• SMR001397381

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7200	72.00%
Caco-2	-	0.8704	87.04%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7535	75.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8556	85.56%
P-glycoprotein inhibitior	+	0.7611	76.11%
P-glycoprotein substrate	-	0.5142	51.42%
CYP3A4 substrate	+	0.7476	74.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.8653	86.53%
CYP2C9 inhibition	-	0.8724	87.24%
CYP2C19 inhibition	-	0.9152	91.52%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	+	0.7019	70.19%
CYP inhibitory promiscuity	-	0.9266	92.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9069	90.69%
Skin irritation	-	0.6785	67.85%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7731	77.31%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9303	93.03%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9258	92.58%
Acute Oral Toxicity (c)	I	0.6880	68.80%
Estrogen receptor binding	+	0.6021	60.21%
Androgen receptor binding	+	0.7232	72.32%
Thyroid receptor binding	-	0.5907	59.07%
Glucocorticoid receptor binding	+	0.6422	64.22%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.5875	58.75%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8744	87.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.56%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.63%	96.21%
CHEMBL1914	P06276	Butyrylcholinesterase	94.56%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.44%	97.31%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.70%	95.58%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.27%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.17%	86.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.09%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.56%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.15%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	90.08%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.96%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.64%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	89.44%	92.98%
CHEMBL2996	Q05655	Protein kinase C delta	89.21%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.54%	100.00%
CHEMBL1871	P10275	Androgen Receptor	88.48%	96.43%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.47%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.26%	92.94%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.08%	97.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.73%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.62%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	84.74%	99.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.82%	96.90%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	82.35%	95.42%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.90%	96.67%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.53%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.33%	100.00%
CHEMBL3589	P55263	Adenosine kinase	81.13%	98.05%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.65%	92.86%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.58%	97.53%

Plants that contains it

• Panax ginseng
• Panax notoginseng
• Panax quinquefolius

Cross-Links

• PubChem: 44144289
• NPASS: NPC7116