Pharbitoside A

Details

• Internal ID: 6f5e30d0-a180-466b-be53-c24ffa04972f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)CO)C(=O)O)C)C)C)CO)O)O)CO)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]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)CO)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H78O18/c1-22-30(52)33(55)36(58)39(61-22)65-38-35(57)32(54)26(20-50)63-41(38)66-37-34(56)31(53)25(19-49)62-40(37)64-29-11-12-45(5)27(43(29,2)3)10-13-47(7)28(45)9-8-23-24-18-44(4,21-51)14-16-48(24,42(59)60)17-15-46(23,47)6/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,59,60)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
• InChI Key: MHSHCHZWXAPJPU-BVCGHGMXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 1.60

Synonyms

• (2S,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-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:

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	96.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.95%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.04%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.95%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.57%	96.21%
CHEMBL2581	P07339	Cathepsin D	84.43%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.62%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.17%	95.50%
CHEMBL5028	O14672	ADAM10	80.88%	97.50%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 24814083
• LOTUS: LTS0072361
• wikiData: Q105164067