(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: eaf912a3-7cc3-4b07-af56-80141db2757b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-formyl-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)CCC67C3(CC(C8(C6CC(CC8)(C)C=O)CO7)O)C)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)C=O
• InChI: InChI=1S/C41H64O14/c1-35(2)21-7-11-38(5)22(8-12-41-23-15-36(3,18-42)13-14-40(23,19-52-41)24(44)16-39(38,41)6)37(21,4)10-9-25(35)53-34-31(26(45)20(43)17-51-34)55-33-29(48)27(46)28(47)30(54-33)32(49)50/h18,20-31,33-34,43-48H,7-17,19H2,1-6H3,(H,49,50)/t20-,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31-,33+,34+,36+,37+,38-,39+,40-,41+/m1/s1
• InChI Key: GWKNGARBOIMBHU-RTBAZNAESA-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): 222.00 Ų
• XlogP: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.43%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL5028	O14672	ADAM10	86.07%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.85%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.41%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.00%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.23%	97.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	83.57%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.58%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL233	P35372	Mu opioid receptor	81.50%	97.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.85%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.75%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.45%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.27%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.03%	93.00%

Plants that contains it

• Lysimachia davurica

Cross-Links

• PubChem: 101412173
• LOTUS: LTS0111747
• wikiData: Q105022470