(2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ab98c3c3-39f2-4269-a497-d547f90ff1ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C47H80O19/c1-22(18-60-40-36(57)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(31(52)24(51)19-61-42)66-41-37(58)35(56)33(54)27(17-49)64-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-/m1/s1
• InChI Key: LPGHFNMZTJBKKG-AEXYCVCISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₉
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.52938032 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: 0.30

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	97.75%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.93%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.04%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.95%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.45%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.94%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.10%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.92%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.38%	95.58%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.08%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.98%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.14%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.71%	92.78%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.31%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.93%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.16%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.78%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.76%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.59%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Impatiens balsamina

Cross-Links

• PubChem: 162918078
• LOTUS: LTS0134049
• wikiData: Q105155162