methyl 3-[(1S,2S,7R,10S,13S,14R,15S)-15-hydroxy-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoate
| Internal ID | b97df8f6-e406-4f00-a6bb-4097dda02636 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 3-[(1S,2S,7R,10S,13S,14R,15S)-15-hydroxy-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoate |
| SMILES (Canonical) | CC(C)C1C(CC2(C3CCC4CCC=C4C2(C1NC3)CCC(=O)OC)C)O |
| SMILES (Isomeric) | CC(C)[C@H]1[C@H](C[C@]2([C@@H]3CC[C@H]4CCC=C4[C@]2([C@H]1NC3)CCC(=O)OC)C)O |
| InChI | InChI=1S/C23H37NO3/c1-14(2)20-18(25)12-22(3)16-9-8-15-6-5-7-17(15)23(22,21(20)24-13-16)11-10-19(26)27-4/h7,14-16,18,20-21,24-25H,5-6,8-13H2,1-4H3/t15-,16-,18+,20+,21+,22+,23+/m1/s1 |
| InChI Key | IIHXSJJFQSDLJE-HEXSXFDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H37NO3 |
| Molecular Weight | 375.50 g/mol |
| Exact Mass | 375.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1S,2S,7R,10S,13S,14R,15S)-15-hydroxy-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8eb9a4a0-8603-11ee-b924-bd1311fd639e.jpg "2D Structure of methyl 3-[(1S,2S,7R,10S,13S,14R,15S)-15-hydroxy-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoate")
| 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 | 99.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.76% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.56% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.60% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.55% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.40% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.45% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.69% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.36% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.60% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.52% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.51% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.20% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.98% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.58% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.08% | 97.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.74% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.66% | 97.25% |
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.
| Daphniphyllum calycinum |
| PubChem | 25135567 |
| LOTUS | LTS0131542 |
| wikiData | Q105113492 |