iso-dihydrodendranthemoside A

Details

• Internal ID: e0b85c43-c4f2-4f1a-a32e-253c270b622e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[(1S,4R,5S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1(CCC(C)O)O)(C)C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@H]1C[C@@H](CC([C@]1(CC[C@H](C)O)O)(C)C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H36O8/c1-10-7-12(8-18(3,4)19(10,25)6-5-11(2)21)26-17-16(24)15(23)14(22)13(9-20)27-17/h10-17,20-25H,5-9H2,1-4H3/t10-,11-,12-,13-,14-,15+,16-,17-,19+/m0/s1
• InChI Key: ARLXZLBJVXNRGP-GFFWZXEVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₈
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.10

Synonyms

• CHEMBL1770694
• BDBM50343047
• (2S,3S,4R,5R,6S)-2-[(1S,4R,5S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,3,5-trimethyl-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.99%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.33%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.20%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.17%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	88.85%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	88.18%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.46%	92.86%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	87.02%	97.64%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	85.90%	97.34%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.42%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.04%	96.21%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.14%	98.46%

Plants that contains it

• Distylium racemosum

Cross-Links

• PubChem: 54582814
• LOTUS: LTS0048450
• wikiData: Q104917412