(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: b57d7a39-6157-4ce3-982b-352257d6ba73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5=CCC4C3(C)C)C)C7CC(OC7OC)C=C(C)C)C)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@@H](CC[C@@]6(C5=CC[C@H]4C3(C)C)C)[C@@H]7C[C@H](O[C@H]7OC)C=C(C)C)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,41+,42-,43+/m0/s1
• InChI Key: JCXTUBDLXJSOQG-BEDXFVBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₂
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.48672766 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 4.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.46%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	92.85%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.47%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.62%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.71%	89.05%
CHEMBL5957	P21589	5'-nucleotidase	87.52%	97.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.23%	92.94%
CHEMBL1871	P10275	Androgen Receptor	86.43%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.30%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.31%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.68%	90.17%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.05%	95.50%

Plants that contains it

• Arisaema erubescens
• Sapindus mukorossi

Cross-Links

• PubChem: 11542343
• NPASS: NPC157530
• ChEMBL: CHEMBL500552
• LOTUS: LTS0105884
• wikiData: Q105125249