Ananolignan M

Details

• Internal ID: 6d0e778a-57f6-4dbd-9cb4-9fdd6aab1c64
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-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): CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C
• InChI: InChI=1S/C32H40O10/c1-11-16(4)32(34)42-26-18(6)17(5)25(41-31(33)15(2)3)20-13-22-28(40-14-39-22)30(38-10)24(20)23-19(26)12-21(35-7)27(36-8)29(23)37-9/h11-13,15,17-18,25-26H,14H2,1-10H3/b16-11-/t17-,18+,25-,26-/m1/s1
• InChI Key: BEKCLGHIGPWWEG-KDTPNPLXSA-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: 6.30

Synonyms

• CHEBI:67450
• CHEMBL1782121
• Q27135919
• (5R,6S,7R,8R)-8-(isobutyryloxy)-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	97.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.61%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.19%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.32%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.77%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.99%	97.25%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.84%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.99%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.83%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.06%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.85%	89.62%
CHEMBL340	P08684	Cytochrome P450 3A4	85.15%	91.19%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.46%	82.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.40%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.35%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.78%	96.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.99%	89.44%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53355458
• LOTUS: LTS0252090
• wikiData: Q27135919