Ananolignan D

Details

• Internal ID: a5d1e44c-16ad-43c7-86bd-dc3fc498c5af
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10R,11R)-8-hydroxy-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] acetate
• SMILES (Canonical): CC1C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C1O)OC)OC)OC)OC)OCO3)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]1O)OC)OC)OC)OC)OCO3)OC(=O)C)C
• InChI: InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21+/m0/s1
• InChI Key: VMDLXEJHKASDPJ-YGGHMXSPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₉
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18898253 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.50

Synonyms

• CHEBI:67441
• CHEMBL1782112
• Q27135908
• (5S,6S,7R,8R)-5-Hydroxy-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 acetate

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	98.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.83%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.70%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.79%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.35%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.21%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.14%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.77%	89.50%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.47%	82.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.67%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.43%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.58%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.45%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.14%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.33%	96.86%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.22%	80.96%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53355341
• LOTUS: LTS0229319
• wikiData: Q27135908