Ananolignan L

Details

• Internal ID: d70b8c2b-104e-4394-b8fe-1c9e4d3159b0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10R,11R)-11-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-8-yl] (E)-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
• 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
• InChI: InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10+/t15-,16+,24-,25-/m1/s1
• InChI Key: HIGLJZHMTBHEQS-ULEIZWEFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₀
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23084734 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 5.30

Synonyms

• CHEBI:67449
• CHEMBL1782120
• AKOS040763399
• 1280213-70-8
• Q27135918
• (5R,6S,7R,8R)-8-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-5-yl (2E)-2-methylbut-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2392	P06746	DNA polymerase beta	100 nM	Potency	via Super-PRED
CHEMBL5514	P42858	Huntingtin	89.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.84%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.16%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.64%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.64%	80.96%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.46%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.22%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.59%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.84%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.89%	82.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.21%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL2535	P11166	Glucose transporter	81.57%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.30%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53262699
• LOTUS: LTS0130492
• wikiData: Q27135918