N-[(2R,3R,4R,5S,6R)-2-[2-[(2S,4aS,8aS)-6-[(3S,4aR,5R,6aR,7R,9aR,9bS)-3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide

Details

• Internal ID: a86027d2-f33e-44d0-9705-de66abad2ece
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[2-[(2S,4aS,8aS)-6-[(3S,4aR,5R,6aR,7R,9aR,9bS)-3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide
• SMILES (Canonical): CC(=O)NC1C(C(C(OC1OC(C)(C)C2CCC3(C=C(CCC3O2)C4CCC5C4(CC(C6C5(CCC(O6)C(C)(C)OC7C(C(C(C(O7)COC)O)O)NC(=O)C)C)O)C)C)COC)O)O
• SMILES (Isomeric): CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(C)(C)[C@@H]2CC[C@]3(C=C(CC[C@@H]3O2)[C@H]4CC[C@@H]5[C@@]4(C[C@H]([C@H]6[C@]5(CC[C@H](O6)C(C)(C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC)O)O)NC(=O)C)C)O)C)C)COC)O)O
• InChI: InChI=1S/C48H80N2O15/c1-24(51)49-35-39(56)37(54)29(22-58-10)60-42(35)64-44(3,4)32-16-18-46(7)20-26(12-15-34(46)62-32)27-13-14-31-47(8)19-17-33(63-41(47)28(53)21-48(27,31)9)45(5,6)65-43-36(50-25(2)52)40(57)38(55)30(61-43)23-59-11/h20,27-43,53-57H,12-19,21-23H2,1-11H3,(H,49,51)(H,50,52)/t27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-,43-,46+,47+,48-/m1/s1
• InChI Key: LFQPVWALRWUAGY-ZJUMKZTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀N₂O₁₅
• Molecular Weight: 925.20 g/mol
• Exact Mass: 924.55586985 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.20

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	99.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.40%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.53%	96.61%
CHEMBL5028	O14672	ADAM10	87.81%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.81%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.14%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.54%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.34%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.65%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.60%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.03%	95.38%
CHEMBL5957	P21589	5'-nucleotidase	81.64%	97.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.43%	99.17%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.42%	97.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24894876
• LOTUS: LTS0071794
• wikiData: Q105151133