(6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one

Details

• Internal ID: f39b0b1d-16f8-4a2c-b709-39ca1bfd025d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
• InChI: InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3/t23-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49-,51-,52+,53+,54-/m0/s1
• InChI Key: TXQLFMCRDJSJDN-LHBJRVFJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₄
• Molecular Weight: 1123.30 g/mol
• Exact Mass: 1122.58220373 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: -1.10

Synonyms

There are no found synonyms.

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	98.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.82%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.30%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.86%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	89.87%	92.50%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.55%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.45%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.61%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.45%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.33%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.57%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.11%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.03%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.58%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.43%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.54%	94.45%
CHEMBL5028	O14672	ADAM10	82.30%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	82.13%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.82%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.82%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 154497104
• LOTUS: LTS0099594
• wikiData: Q105266923