(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
| Internal ID | c4127c05-2029-4d70-a017-02abb429cd14 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| SMILES (Canonical) | CC(C1C23C(O2)C4C5C(C(C6C(C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@H]6[C@@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O |
| InChI | InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11+,12+,13-,14-,15+,16-,17+,18-,19+,20-,22+,23+,24+/m0/s1 |
| InChI Key | QGWDZDZECYBAPW-LXGKWBSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O13 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/012b2330-85ad-11ee-8635-11d0f663bf04.jpg "2D Structure of (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione")
| 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 | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.58% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.29% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.50% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.49% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.25% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
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.
| Podocarpus macrophyllus |
| PubChem | 162934716 |
| LOTUS | LTS0126587 |
| wikiData | Q105220732 |