Hydrangenoisde A

Details

• Internal ID: 5863d043-c57a-4d5c-9f2d-0e2e91ab23ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3
• InChI Key: BAKYVUHOODEWGV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₃
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.24689133 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.10

Synonyms

• 74474-42-3
• Hydrangenoside A
• MLS000863591
• MEGxp0_001323
• CHEMBL1606388
• ACon0_000916
• ACon1_001114
• DTXSID60331069
• HMS2269B15
• NSC360033
• NSC-360033
• NCGC00169664-01
• SMR000440695
• BRD-A48195961-001-01-4

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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	95.36%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.07%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.92%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.87%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.26%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.65%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.07%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.62%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.93%	94.45%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.88%	97.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.25%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.03%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.75%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.59%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.11%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.72%	86.92%

Plants that contains it

• Hydrangea chinensis
• Hydrangea macrophylla

Cross-Links

• PubChem: 434883
• NPASS: NPC212808
• ChEMBL: CHEMBL1606388
• LOTUS: LTS0031405
• wikiData: Q82095912