Ananosin A

Details

• Internal ID: f66198d9-8fc3-432a-b31e-d2d467c92461
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10R,11R)-11-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-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)O)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)O)C)C
• InChI: InChI=1S/C28H34O9/c1-9-13(2)28(30)37-23-15(4)14(3)22(29)16-10-19-25(36-12-35-19)27(34-8)20(16)21-17(23)11-18(31-5)24(32-6)26(21)33-7/h9-11,14-15,22-23,29H,12H2,1-8H3/b13-9+/t14-,15+,22-,23-/m1/s1
• InChI Key: YREZDJJVCCDBTG-INQFUDPWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₉
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.22028266 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.70

Synonyms

• CHEBI:67454
• CHEMBL1782123
• Q27135922
• [(8R,9S,10R,11R)-11-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-8-yl] (E)-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	97.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.32%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.96%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.73%	82.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.28%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.47%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.92%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.61%	80.96%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.09%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.06%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.57%	89.62%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 636622
• LOTUS: LTS0222645
• wikiData: Q27135922