Notoginsenoside Fd

Details

• Internal ID: 916d94fe-629c-4ca7-acdf-2e651d9bb522
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
• InChI: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3
• InChI Key: ZTQSADJAYQOCDD-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₇
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.53955108 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 1.90

Synonyms

• Gypenoside IX
• 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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-3-yl]oxy]oxane-3,4,5-triol
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• FT-0777164
• B0005-479871

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.97%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.04%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.52%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.34%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.62%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.01%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.91%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.53%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.44%	97.36%
CHEMBL2996	Q05655	Protein kinase C delta	83.77%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.41%	94.45%
CHEMBL5028	O14672	ADAM10	83.24%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.99%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.96%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	82.14%	94.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.11%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.78%	92.88%

Plants that contains it

• Aralia elata
• Centella asiatica
• Panax ginseng
• Panax notoginseng

Cross-Links

• PubChem: 15574810
• LOTUS: LTS0059330
• wikiData: Q105383106