(1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid
| Internal ID | 90edb3c8-9772-45fa-9608-1f807607d205 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives |
| IUPAC Name | (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9-,25-20-/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1 |
| InChI Key | IJSPTHZVVHPQQN-RMOJJWPJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H68O16 |
| Molecular Weight | 889.00 g/mol |
| Exact Mass | 888.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1bede3e0-8533-11ee-908e-d9bb4fe271f9.jpg "2D Structure of (1R,2S,5S,7S,8Z,10Z,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-14-[(2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.94% | 87.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.33% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.09% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.04% | 97.36% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.31% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.04% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.81% | 95.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.37% | 96.39% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.22% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.56% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.32% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.57% | 98.95% |
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.
| There are no matching plants. |
| PubChem | 101999572 |
| LOTUS | LTS0076882 |
| wikiData | Q105114112 |