(1S,2S,6E,10E,13R,14S,15R,16R,19Z)-7,11,19-trimethyl-16-propan-2-yl-24,26-dioxapentacyclo[13.7.2.12,13.13,13.01,14]hexacosa-3(25),6,10,19-tetraen-23-one
| Internal ID | 514a64c2-8569-4eb9-89ce-b2f54e1d4a09 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,6E,10E,13R,14S,15R,16R,19Z)-7,11,19-trimethyl-16-propan-2-yl-24,26-dioxapentacyclo[13.7.2.12,13.13,13.01,14]hexacosa-3(25),6,10,19-tetraen-23-one |
| SMILES (Canonical) | CC1=CCCC2=CC3(CC(=CCC1)C)C4C5C(CCC(=CCCC4(C2O3)C(=O)O5)C)C(C)C |
| SMILES (Isomeric) | C/C/1=C\CCC2=C[C@]3(C/C(=C/CC1)/C)[C@@H]4[C@H]5[C@H](CC/C(=C\CC[C@]4([C@H]2O3)C(=O)O5)/C)C(C)C |
| InChI | InChI=1S/C30H42O3/c1-19(2)24-15-14-21(4)12-8-16-30-26(25(24)32-28(30)31)29-17-22(5)11-6-9-20(3)10-7-13-23(18-29)27(30)33-29/h10-12,18-19,24-27H,6-9,13-17H2,1-5H3/b20-10+,21-12-,22-11+/t24-,25-,26+,27+,29-,30+/m1/s1 |
| InChI Key | RHFOIVCXBQDVCO-CWZCPUMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O3 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,6E,10E,13R,14S,15R,16R,19Z)-7,11,19-trimethyl-16-propan-2-yl-24,26-dioxapentacyclo[13.7.2.12,13.13,13.01,14]hexacosa-3(25),6,10,19-tetraen-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b7da9d0-85f5-11ee-9e68-a9b0dc59a3d8.jpg "2D Structure of (1S,2S,6E,10E,13R,14S,15R,16R,19Z)-7,11,19-trimethyl-16-propan-2-yl-24,26-dioxapentacyclo[13.7.2.12,13.13,13.01,14]hexacosa-3(25),6,10,19-tetraen-23-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.05% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.63% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.67% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.84% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.09% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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.
| Aristolochia kaempferi |
| PubChem | 163068057 |
| LOTUS | LTS0186102 |
| wikiData | Q105236320 |