Cussoracoside B

Details

• Internal ID: 9738cab0-369b-4178-8c28-dde725843af5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,4S,5R,9S,10R,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC12CCCC(C1CCC34C2CC(C(C3)C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)COC6C(C(CO6)(CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O
• InChI: InChI=1S/C31H48O12/c1-15-10-30-8-5-19-28(2,20(30)9-17(33)16(15)11-30)6-4-7-29(19,3)27(38)43-25-23(36)22(35)21(34)18(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1
• InChI Key: PKBUZKXTOSRKKX-MUNMXRCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₁₂
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.31457696 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 0.30

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	98.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.45%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	97.39%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.19%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.56%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.53%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.45%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	87.19%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.54%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.69%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.40%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.39%	94.00%
CHEMBL5957	P21589	5'-nucleotidase	82.89%	97.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.71%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.71%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.91%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.55%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.39%	82.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.22%	95.83%

Plants that contains it

• Neocussonia longipedicellata

Cross-Links

• PubChem: 11050344
• NPASS: NPC116393
• LOTUS: LTS0139536
• wikiData: Q105210297