Ananolignan I

Details

• Internal ID: 50413c71-1d6c-40a4-8a4d-0a841e710642
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10R,11R)-8-acetyloxy-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-11-yl] butanoate
• 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)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
• InChI: InChI=1S/C29H36O10/c1-9-10-21(31)39-25-15(3)14(2)24(38-16(4)30)17-11-19(32-5)26(33-6)28(34-7)22(17)23-18(25)12-20-27(29(23)35-8)37-13-36-20/h11-12,14-15,24-25H,9-10,13H2,1-8H3/t14-,15+,24+,25+/m0/s1
• InChI Key: XGDOIOYKMDUTAI-OERBGBPFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₀
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23084734 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 4.90

Synonyms

• CHEBI:67446
• CHEMBL1782117
• Q27135915
• (5R,6S,7R,8R)-5-Acetoxy-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-8-yl butyrate

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	98.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.95%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.77%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.07%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.38%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.77%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.59%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.28%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.12%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.83%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.64%	97.21%
CHEMBL2581	P07339	Cathepsin D	85.94%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.04%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.12%	89.62%
CHEMBL2535	P11166	Glucose transporter	82.05%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.28%	94.33%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53355455
• LOTUS: LTS0196871
• wikiData: Q27135915