(1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Details

• Internal ID: 1c1be07c-237f-4820-8202-08255d90dd42
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (1S,3S,4R)-4-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES (Canonical): COC(=O)C1=COC(C(C1CC2C3=C(C(C(N2)C(=O)O)C4CC5C(C(OC=C5C(=O)O4)OC6C(C(C(C(O6)CO)O)O)O)C=C)C7=CC=CC=C7N3)C=C)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C([C@H]([C@H](N2)C(=O)O)[C@H]4C[C@H]5[C@H]([C@@H](OC=C5C(=O)O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=C)C7=CC=CC=C7N3)C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C44H54N2O20/c1-4-16-19(21(39(57)59-3)14-60-41(16)65-43-36(53)34(51)32(49)26(12-47)63-43)10-24-30-28(18-8-6-7-9-23(18)45-30)29(31(46-24)38(55)56)25-11-20-17(5-2)42(61-15-22(20)40(58)62-25)66-44-37(54)35(52)33(50)27(13-48)64-44/h4-9,14-17,19-20,24-27,29,31-37,41-54H,1-2,10-13H2,3H3,(H,55,56)/t16-,17-,19+,20+,24+,25-,26-,27-,29-,31+,32-,33-,34+,35+,36-,37-,41+,42+,43+,44+/m1/s1
• InChI Key: APXDLYAWLHQGTH-CQYFJNPOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄N₂O₂₀
• Molecular Weight: 930.90 g/mol
• Exact Mass: 930.32699212 g/mol
• Topological Polar Surface Area (TPSA): 335.00 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	98.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.03%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.82%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.85%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	89.64%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL5028	O14672	ADAM10	85.17%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.46%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.84%	95.83%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.92%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.89%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%

Plants that contains it

• Neonauclea sessilifolia

Cross-Links

• PubChem: 21577868
• LOTUS: LTS0041172
• wikiData: Q104916598