Ananolignan C

Details

• Internal ID: 98c0c013-f220-4614-b523-16872467c666
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (8S,9S,10R,11R)-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)-hexaene-8,11-diol
• SMILES (Canonical): CC1C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C3C1O)OCO4)OC)OC)OC)OC)O)C
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)O)C
• InChI: InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1
• InChI Key: RGJPPASWKJBDTJ-XJSVZPCESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 2.90

Synonyms

• CHEBI:67440
• CHEMBL1782111
• Q27135907
• (5S,6S,7R,8R)-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]dioxole-5,8-diol

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	96.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.76%	96.77%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.91%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.19%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.75%	96.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.14%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.04%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.02%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.39%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.26%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.31%	94.03%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 53355340
• LOTUS: LTS0262143
• wikiData: Q27135907