[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate

Details

• Internal ID: af90df0d-d51c-45cd-a29d-08a037bbc7c0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(Z)-2-methylbut-2-enoyl]-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): CC=C(C)C(=O)C1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C(C1(C)O)C)OC(=O)C)OCO4)OC)OC)OC)OC
• SMILES (Isomeric): C/C=C(/C)\C(=O)[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OCO4)OC)OC)OC)OC
• InChI: InChI=1S/C30H36O10/c1-10-14(2)24(32)23-17-11-19(34-6)26(35-7)28(36-8)21(17)22-18(12-20-27(29(22)37-9)39-13-38-20)25(40-16(4)31)15(3)30(23,5)33/h10-12,15,23,25,33H,13H2,1-9H3/b14-10-/t15-,23+,25+,30-/m0/s1
• InChI Key: AMWQDARBZFGXNB-BCFLBACPSA-N
• Popularity: 0 references 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): 119.00 Ų
• XlogP: 4.50

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.08%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.24%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.89%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.79%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.89%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.99%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.39%	80.96%
CHEMBL340	P08684	Cytochrome P450 3A4	87.84%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.63%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.62%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.71%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.29%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.07%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.99%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.28%	97.14%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.76%	82.67%
CHEMBL2535	P11166	Glucose transporter	80.50%	98.75%

Plants that contains it

• Schisandra propinqua

Cross-Links

• PubChem: 162845002
• LOTUS: LTS0189725
• wikiData: Q104914974