Madlongiside A

Details

• Internal ID: 2b5d842e-4cc8-4255-86ba-3f97c1fbda79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(=O)C(C5(C)CO)O)C)O)C)C2C1)C)C(=O)OC6C(C(C(CO6)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
• InChI: InChI=1S/C35H54O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-20,22-28,36-37,39-42H,8-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28-,31+,32-,33+,34+,35-/m0/s1
• InChI Key: DMHZAJKTZWTGSC-HYOIHTSTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 2.80

Synonyms

• 312959-40-3
• CHEMBL451661
• DTXSID001022136

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	97.75%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.61%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.50%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.66%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.75%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.42%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.04%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.83%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.00%	96.95%

Plants that contains it

• Madhuca longifolia

Cross-Links

• PubChem: 21628393
• NPASS: NPC116342
• LOTUS: LTS0156222
• wikiData: Q104985102