Vitalboside A

Details

• Internal ID: 57fa055e-9afd-4a08-b96b-f9a33f61f1bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
• InChI Key: ZNFRITHWVZXJRK-YHFBEQRYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₈
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.41316880 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 5.90

Synonyms

• SCHEMBL3003182
• CHEMBL2047219
• CHEBI:182952
• BDBM50235147
• C22130
• (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4081	P13726	Coagulation factor III	0.095 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.04%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.98%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.55%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.07%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	85.05%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.68%	90.17%

Plants that contains it

• Albizia gummifera
• Aralia armata
• Aralia elata
• Atriplex nummularia
• Bassia muricata
• Chenopodium album
• Clematis grata
• Swartzia schomburgkii

Cross-Links

• PubChem: 9986341
• LOTUS: LTS0171043
• wikiData: Q105380036