[(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-[(2-phenylacetyl)oxymethyl]-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate
| Internal ID | b3c1e388-b36f-49d1-b54c-a227f7011f56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-[(2-phenylacetyl)oxymethyl]-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1 |
| InChI Key | ISDXMFLGMQJRBT-YOJNSCNXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H44N2O7 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.31485175 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-[(2-phenylacetyl)oxymethyl]-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/aaa77ee0-85a9-11ee-bc2a-4babee3e40d5.jpg "2D Structure of [(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-[(2-phenylacetyl)oxymethyl]-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate")
| 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 | 98.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.22% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.44% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.05% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.62% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 88.12% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.89% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.21% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.27% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.67% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.55% | 95.17% |
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.
| Nigella sativa |
| PubChem | 163193024 |
| LOTUS | LTS0095542 |
| wikiData | Q105119454 |