[(1S,12R,13S,14S,15S,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,18-tetraen-15-yl] benzoate
Internal ID | 3ce0728c-5a5c-4137-9bbd-872fa0e3616c |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1S,12R,13S,14S,15S,16R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,18-tetraen-15-yl] benzoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(C2CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C6=CC=CC=C6)(C)O)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@]([C@H]([C@@H]2CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C6=CC=CC=C6)(C)O)C |
InChI | InChI=1S/C34H36O11/c1-7-17(2)31(36)44-25-18(3)33(4,38)30(45-32(37)19-11-9-8-10-12-19)21-14-22(39-5)27(40-6)29(35)34(21)15-41-28-24(34)20(25)13-23-26(28)43-16-42-23/h7-13,18,21,25,30,38H,14-16H2,1-6H3/b17-7-/t18-,21-,25+,30-,33-,34-/m0/s1 |
InChI Key | MEWXBVHFCDFAIG-LSYSGNRASA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H36O11 |
Molecular Weight | 620.60 g/mol |
Exact Mass | 620.22576196 g/mol |
Topological Polar Surface Area (TPSA) | 136.00 Ų |
XlogP | 4.40 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.66% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
CHEMBL2535 | P11166 | Glucose transporter | 93.41% | 98.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.61% | 96.77% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.80% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.04% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.22% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.56% | 98.75% |
CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.32% | 94.80% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.50% | 100.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.10% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Kadsura heteroclita |
Kadsura philippinensis |
PubChem | 162849842 |
LOTUS | LTS0105912 |
wikiData | Q105162462 |