(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10,11-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: d811b0ef-b8c5-4f88-a7b6-c82f0ca0a7a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10,11-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C48H78O21/c1-19-9-10-48(43(62)63)12-11-46(5)21(28(48)20(19)2)7-8-27-44(3)14-23(65-41-36(60)33(57)30(54)25(16-50)67-41)39(69-42-37(61)34(58)31(55)26(17-51)68-42)45(4,38(44)22(52)13-47(27,46)6)18-64-40-35(59)32(56)29(53)24(15-49)66-40/h7,19-20,22-42,49-61H,8-18H2,1-6H3,(H,62,63)/t19-,20+,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,44-,45+,46-,47-,48+/m1/s1
• InChI Key: BOVSXLSGCVAGCZ-VAAAJQFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₁
• Molecular Weight: 991.10 g/mol
• Exact Mass: 990.50355949 g/mol
• Topological Polar Surface Area (TPSA): 356.00 Ų
• XlogP: -1.00

Synonyms

There are no found synonyms.

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.97%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.82%	96.21%
CHEMBL221	P23219	Cyclooxygenase-1	84.87%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.48%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.66%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.07%	95.93%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.42%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.04%	93.00%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 162866809
• LOTUS: LTS0136230
• wikiData: Q104940854