Ananolignan N

Details

• Internal ID: 36a5a7f8-4bb7-41d9-9bc0-102d3b779afe
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10R,11R)-11-butanoyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CCCC(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C(=CC)C)C)C
• SMILES (Isomeric): CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\C)/C)C)C
• InChI: InChI=1S/C32H40O10/c1-10-12-23(33)41-26-17(4)18(5)27(42-32(34)16(3)11-2)19-13-21(35-6)28(36-7)30(37-8)24(19)25-20(26)14-22-29(31(25)38-9)40-15-39-22/h11,13-14,17-18,26-27H,10,12,15H2,1-9H3/b16-11-/t17-,18+,26-,27-/m1/s1
• InChI Key: YWOQCMUIZIFGSH-NWTVNDALSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₀
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.26214747 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 6.10

Synonyms

• CHEBI:67451
• CHEMBL1782122
• Q27135920
• (5R,6S,7R,8R)-8-(butyryloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate

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	98.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.08%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.12%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.42%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.97%	89.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.91%	96.61%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.69%	94.80%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.40%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL2535	P11166	Glucose transporter	83.28%	98.75%
CHEMBL2581	P07339	Cathepsin D	81.97%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.86%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	81.79%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.24%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53355574
• LOTUS: LTS0230604
• wikiData: Q27135920