(2S,3S,4S,5R,6R)-6-[[(1S,2R,4S,5R,6S,9S,11R,14R,18S,23S)-1,6,10,10,14,21,21-heptamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: f7379ac3-f95c-414a-9d11-459ec61aebd7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1S,2R,4S,5R,6S,9S,11R,14R,18S,23S)-1,6,10,10,14,21,21-heptamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4C6C(C3(C2C1)C)O6)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]5(C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
• InChI: InChI=1S/C42H64O15/c1-37(2)14-15-42(36(52)57-34-27(48)24(45)23(44)18(17-43)53-34)13-9-20-40(6)11-8-19-38(3,4)22(54-35-28(49)25(46)26(47)29(56-35)33(50)51)10-12-39(19,5)31(40)30-32(55-30)41(20,7)21(42)16-37/h9,18-19,21-32,34-35,43-49H,8,10-17H2,1-7H3,(H,50,51)/t18-,19+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,34+,35-,39+,40+,41-,42-/m1/s1
• InChI Key: KVLMXIFYTVHUSW-VOOUUAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₅
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.42452133 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 3.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.98%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.87%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL5028	O14672	ADAM10	84.44%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.21%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.34%	95.83%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.77%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.55%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.54%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Gomphrena macrocephala

Cross-Links

• PubChem: 11994579
• LOTUS: LTS0192809
• wikiData: Q105146599