zanhasaponin A

Details

• Internal ID: da21ee81-bd11-47bd-8c4f-155e4c052a80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)(C)C)C)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)C)O)O)O)O)O
• InChI: InChI=1S/C48H74O21/c1-18-26(51)28(53)32(57)38(64-18)67-35-30(55)27(52)19(2)65-40(35)69-42(63)48-14-13-43(3,4)15-21(48)20-9-10-23-44(5)16-22(49)36(68-39-33(58)29(54)31(56)34(66-39)37(59)60)47(8,41(61)62)24(44)11-12-45(23,6)46(20,7)17-25(48)50/h9,18-19,21-36,38-40,49-58H,10-17H2,1-8H3,(H,59,60)(H,61,62)/t18-,19-,21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-,38-,39-,40-,44+,45+,46+,47-,48+/m0/s1
• InChI Key: FOVJATQXFPGIBQ-MERMWVLUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₂₁
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.47225936 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: 0.90

Synonyms

• CHEMBL450111
• BDBM50292377
• 3-O-beta-D-glucuronopyranosyl-2beta,16alpha-dihydroxyolean-12-ene-23,28-dioc acid 28-O-alpha-L-rhamnopyranosyl(1->2)-alpha-L-rhamnopyranoside

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	98.84%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.26%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.27%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.89%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.22%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.90%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.51%	93.00%
CHEMBL5028	O14672	ADAM10	82.48%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.47%	96.77%

Plants that contains it

• Zanha africana

Cross-Links

• PubChem: 44593349
• LOTUS: LTS0257308
• wikiData: Q104998975