zanhasaponin C

Details

• Internal ID: 7202ca8d-e733-4ae4-92e2-ba06fc6a6536
• 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)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-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)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
• InChI: InChI=1S/C58H90O29/c1-20-30(63)34(67)42(84-47-39(72)40(26(61)19-79-47)82-46-37(70)32(65)25(60)18-78-46)49(80-20)85-43-35(68)31(64)21(2)81-50(43)87-52(77)58-14-13-53(3,4)15-23(58)22-9-10-27-54(5)16-24(59)44(86-48-38(71)33(66)36(69)41(83-48)45(73)74)57(8,51(75)76)28(54)11-12-55(27,6)56(22,7)17-29(58)62/h9,20-21,23-44,46-50,59-72H,10-19H2,1-8H3,(H,73,74)(H,75,76)/t20-,21-,23-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1
• InChI Key: DPBXIHJKNCYHRH-QDKXBJSSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₀O₂₉
• Molecular Weight: 1251.30 g/mol
• Exact Mass: 1250.55677683 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: -2.20

Synonyms

• CHEMBL506739

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	98.82%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.38%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.38%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.21%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.05%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.93%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.15%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.23%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

• Zanha africana

Cross-Links

• PubChem: 44593351
• LOTUS: LTS0199165
• wikiData: Q104986404