(1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
| Internal ID | 24473401-55ec-4474-8210-aace50ce1527 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol |
| SMILES (Canonical) | CC12CCC(C(C1CCC3C2(C4=C(C3)C5=CC=CC=C5N4)C)(C)CC=CC(C)(C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)(C)CC=CC(C)(C)O)O |
| InChI | InChI=1S/C28H39NO2/c1-25(2,31)14-8-15-26(3)22-12-11-18-17-20-19-9-6-7-10-21(19)29-24(20)28(18,5)27(22,4)16-13-23(26)30/h6-10,14,18,22-23,29-31H,11-13,15-17H2,1-5H3/t18-,22-,23-,26-,27-,28+/m0/s1 |
| InChI Key | UCZDOMMSHDUFIK-BWGHAJCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO2 |
| Molecular Weight | 421.60 g/mol |
| Exact Mass | 421.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 56.20 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1d92f020-8547-11ee-9000-2308a57a1c23.jpg "2D Structure of (1S,12S,15R,16S,17S,20S)-16-(4-hydroxy-4-methylpent-2-enyl)-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.43% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.06% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.61% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.91% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.75% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.86% | 85.49% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.86% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.54% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.26% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.45% | 97.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.35% | 92.98% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.91% | 92.97% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.59% | 96.39% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.13% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.30% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.97% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.90% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.55% | 97.93% |
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 | 162918405 |
| LOTUS | LTS0236001 |
| wikiData | Q105270243 |