(14-Hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) 2-methylbut-2-enoate
Internal ID | 9b174385-45e5-4208-aa5d-582ee4320a0a |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | (14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) 2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C |
InChI | InChI=1S/C27H30O9/c1-7-12(2)27(29)36-22-14(4)13(3)21(28)15-8-17-23(34-10-32-17)25(30-5)19(15)20-16(22)9-18-24(26(20)31-6)35-11-33-18/h7-9,13-14,21-22,28H,10-11H2,1-6H3 |
InChI Key | JTLHKPZZCOQRTA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H30O9 |
Molecular Weight | 498.50 g/mol |
Exact Mass | 498.18898253 g/mol |
Topological Polar Surface Area (TPSA) | 102.00 Ų |
XlogP | 4.50 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.57% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.79% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.18% | 99.17% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.94% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.87% | 82.67% |
CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.84% | 80.96% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.85% | 97.25% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.68% | 95.89% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.60% | 94.80% |
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 angustifolia |
Kadsura coccinea |
PubChem | 76392599 |
LOTUS | LTS0131045 |
wikiData | Q104401347 |