(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
| Internal ID | 45cde19e-af6a-476e-bd50-b64452429327 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| SMILES (Canonical) | CC(C)C(C)C(=O)C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H](C(=O)[C@@H](C)C(C)C)O |
| InChI | InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,27+,28+/m0/s1 |
| InChI Key | IYINBIPRHKIWSU-NOWHJNBBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O6 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/0aaff740-866c-11ee-8d89-b513efc9a0f3.jpg "2D Structure of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.19% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.00% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 87.53% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.45% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.39% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.76% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.88% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.17% | 91.19% |
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.
| Cryptomeria japonica |
| PubChem | 15864004 |
| LOTUS | LTS0146209 |
| wikiData | Q105122767 |