Brevicuspisaponin 2

Details

• Internal ID: 9b864689-287e-4ec2-b7a4-f2fe837d0bee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C35H56O10/c1-19-8-13-34(29(41)42)15-14-31(3)20(27(34)33(19,5)43)6-7-22-30(2)11-10-24(45-28-26(40)25(39)21(38)16-44-28)35(17-36,18-37)23(30)9-12-32(22,31)4/h6,19,21-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t19-,21-,22+,23+,24-,25-,26+,27+,28-,30+,31+,32+,33+,34-/m0/s1
• InChI Key: NNZRYRAKIFSXJY-RNXSOLSLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₁₀
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.38734798 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.00

Synonyms

• CHEMBL505029

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	95.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.79%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.82%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.63%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL5028	O14672	ADAM10	80.37%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.01%	92.94%

Plants that contains it

• Ilex brevicuspis

Cross-Links

• PubChem: 44575753
• LOTUS: LTS0189389
• wikiData: Q105182419