(3S,5S,8R,9S,10S,13R,14R,17S)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: 002baf9a-b5b8-4ac8-b871-d606e1c66d03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14R,17S)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C)OC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
• InChI: InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3/t23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41+,42-/m1/s1
• InChI Key: KYOLZPWUUFSKDQ-KEBFIBOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₃
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.48164228 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 4.00

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	96.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.88%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.27%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.09%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.42%	91.24%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.09%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.38%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.28%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.60%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.79%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL259	P32245	Melanocortin receptor 4	82.45%	95.38%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.34%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.18%	89.34%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.97%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.26%	93.00%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 162897867
• LOTUS: LTS0275236
• wikiData: Q105147823