4-[2-[(2S,3R)-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]ethyl]-1-[[(2S,3R)-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]-9H-pyrido[3,4-b]indole-3-carboxylic acid

Details

• Internal ID: 9d63fc0a-f308-492c-947f-aeb5a80296e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 4-[2-[(2S,3R)-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]ethyl]-1-[[(2S,3R)-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]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES (Canonical): COC(=O)C1=COC(C(C1CCC2=C3C4=CC=CC=C4NC3=C(N=C2C(=O)O)CC5C(C(OC=C5C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)C=C)C=C)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H]([C@@H](C1CCC2=C3C4=CC=CC=C4NC3=C(N=C2C(=O)O)CC5[C@H]([C@@H](OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=C)C=C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C45H54N2O20/c1-5-18-20(24(40(58)60-3)16-62-42(18)66-44-37(54)35(52)33(50)28(14-48)64-44)11-12-22-30-21-9-7-8-10-26(21)46-32(30)27(47-31(22)39(56)57)13-23-19(6-2)43(63-17-25(23)41(59)61-4)67-45-38(55)36(53)34(51)29(15-49)65-45/h5-10,16-20,23,28-29,33-38,42-46,48-55H,1-2,11-15H2,3-4H3,(H,56,57)/t18-,19-,20?,23?,28-,29-,33-,34-,35+,36+,37-,38-,42+,43+,44+,45+/m1/s1
• InChI Key: CKFYUMFIMANAFG-MXDLUZRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₄N₂O₂₀
• Molecular Weight: 942.90 g/mol
• Exact Mass: 942.32699212 g/mol
• Topological Polar Surface Area (TPSA): 336.00 Ų
• XlogP: 0.70

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	97.69%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.43%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.16%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.05%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.42%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.91%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.29%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.69%	92.62%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.43%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.80%	94.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.84%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.34%	95.50%
CHEMBL5028	O14672	ADAM10	82.13%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.87%	94.23%
CHEMBL1781	P11387	DNA topoisomerase I	81.81%	97.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.10%	97.50%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.69%	95.56%

Plants that contains it

• Neonauclea sessilifolia

Cross-Links

• PubChem: 101229755
• LOTUS: LTS0191618
• wikiData: Q104962292