[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: 80531192-e01d-497d-bd49-93c35d775292
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O22S/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(50)39(59)45(5,19-65-71(61,62)63)27(44)11-12-47(28,46)7)43(60)70-42-36(57)33(54)31(52)26(68-42)18-64-40-37(58)34(55)38(25(17-49)67-40)69-41-35(56)32(53)30(51)22(3)66-41/h8,20-22,24-42,49-59H,9-19H2,1-7H3,(H,61,62,63)
• InChI Key: MXNLHOVBTWQKPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₂S
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.47054529 g/mol
• Topological Polar Surface Area (TPSA): 367.00 Ų
• XlogP: -0.80

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	98.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.59%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.41%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.20%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.37%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.08%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.71%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.96%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.53%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.02%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.69%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.06%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.44%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	83.79%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.22%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.41%	96.77%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 162891124
• LOTUS: LTS0157401
• wikiData: Q105174375