(3R,6R)-3-[(3S,5S,10S,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-[(1R)-1-hydroxyethyl]-6-propan-2-yloxan-2-one

Details

• Internal ID: f9da4954-902d-4736-8cf5-32faefe0eb0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,6R)-3-[(3S,5S,10S,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-[(1R)-1-hydroxyethyl]-6-propan-2-yloxan-2-one
• SMILES (Canonical): CC(C)C1(CCC(C(=O)O1)C2CCC3C2(CC=C4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C)O
• SMILES (Isomeric): C[C@H]([C@@]1(CC[C@@H](C(=O)O1)[C@H]2CC[C@@H]3[C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C(C)C)O
• InChI: InChI=1S/C41H64O14/c1-19(2)41(20(3)44)15-11-24(36(50)55-41)26-9-8-25-23-7-6-21-16-22(10-13-39(21,4)27(23)12-14-40(25,26)5)51-38-35(33(48)31(46)29(18-43)53-38)54-37-34(49)32(47)30(45)28(17-42)52-37/h7,12,19-22,24-26,28-35,37-38,42-49H,6,8-11,13-18H2,1-5H3/t20-,21+,22+,24-,25+,26-,28-,29-,30+,31-,32+,33+,34-,35-,37+,38-,39+,40+,41-/m1/s1
• InChI Key: OUEOZWIXAFVJNT-VFBIGHTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.09%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	96.92%	86.92%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.10%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.97%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.79%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.01%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.26%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.89%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.05%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.78%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.37%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.13%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	84.08%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.84%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.74%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	83.65%	92.50%
CHEMBL4208	P20618	Proteasome component C5	82.32%	90.00%
CHEMBL237	P41145	Kappa opioid receptor	81.97%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.60%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.53%	85.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.87%	94.97%

Plants that contains it

• Decaneuropsis cumingiana

Cross-Links

• PubChem: 162881027
• LOTUS: LTS0073442
• wikiData: Q105200016