(7S,17S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid
| Internal ID | 0db9bbbe-7219-44cc-bcff-361cc203e819 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (7S,17S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid |
| SMILES (Canonical) | CC1C(C2=C(O1)C(=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)OC)CC=C(C)C)(C)C |
| SMILES (Isomeric) | C[C@H]1C(C2=C(O1)C(=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C(O[C@]5(C/C=C(\C)/C(=O)O)C(=O)O)(C)C)OC)CC=C(C)C)(C)C |
| InChI | InChI=1S/C34H38O10/c1-15(2)10-11-18-27-21(26(36)24-28(18)42-17(4)32(24,5)6)25(35)19-14-20(41-9)22-23(29(19)43-27)33(7,8)44-34(22,31(39)40)13-12-16(3)30(37)38/h10,12,14,17,36H,11,13H2,1-9H3,(H,37,38)(H,39,40)/b16-12+/t17-,34-/m0/s1 |
| InChI Key | FZCGEJLHEWDOTR-RMBUFSPCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H38O10 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (7S,17S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/82849550-8642-11ee-ac36-3b20e06fdb9f.jpg "2D Structure of (7S,17S)-7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid")
| 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 | 99.43% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.56% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.99% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.85% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.17% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.57% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.75% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.86% | 90.20% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.63% | 94.42% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.48% | 94.75% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.77% | 92.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.58% | 82.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.57% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.57% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.29% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.75% | 89.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.35% | 96.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.76% | 94.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.07% | 95.50% |
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.
| Garcinia scortechinii |
| PubChem | 162988110 |
| LOTUS | LTS0225208 |
| wikiData | Q105004854 |