(1S,1'R,2'S,3R,4'R,6S,7R,7'R,8'R,9'R,11'S,12'R,13R)-2',7',12',13-tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione
| Internal ID | e5e818f7-73c1-4df7-b935-3dbf103340b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (1S,1'R,2'S,3R,4'R,6S,7R,7'R,8'R,9'R,11'S,12'R,13R)-2',7',12',13-tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione |
| SMILES (Canonical) | CC1CC2C(C(C(=O)O2)C)C3C4(C15C=CC4(CC56C7CC=C8C=CC9(OCC8(O9)CC7OC6=O)C)C)O3 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]3[C@]4([C@@]15C=C[C@]4(C[C@]56[C@H]7CC=C8C=C[C@@]9(OC[C@]8(O9)C[C@H]7OC6=O)C)C)O3 |
| InChI | InChI=1S/C30H34O7/c1-15-11-19-21(16(2)23(31)34-19)22-30(36-22)25(3)9-10-29(15,30)28(13-25)18-6-5-17-7-8-26(4)33-14-27(17,37-26)12-20(18)35-24(28)32/h5,7-10,15-16,18-22H,6,11-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,22+,25-,26+,27+,28+,29-,30-/m0/s1 |
| InChI Key | MDSMZGSLYJAVDN-XWGDFHDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O7 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,1'R,2'S,3R,4'R,6S,7R,7'R,8'R,9'R,11'S,12'R,13R)-2',7',12',13-tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eea6b3d0-8540-11ee-85a0-11400165e917.jpg "2D Structure of (1S,1'R,2'S,3R,4'R,6S,7R,7'R,8'R,9'R,11'S,12'R,13R)-2',7',12',13-tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.07% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.09% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.14% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.84% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.92% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.50% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.31% | 94.42% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.12% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.60% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.95% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.66% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.57% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.97% | 95.89% |
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.
| Geigeria ornativa |
| PubChem | 163045209 |
| LOTUS | LTS0072621 |
| wikiData | Q105161934 |