(12S)-23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione
| Internal ID | f7e85ffe-c756-4df2-9a50-8a7a6a182466 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (12S)-23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione |
| SMILES (Canonical) | CC(=CC1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C |
| SMILES (Isomeric) | CC(=C[C@H]1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C |
| InChI | InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3/t22-/m0/s1 |
| InChI Key | VYNGZASNGVAOMT-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O4 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (12S)-23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f3a818d0-86b1-11ee-be44-d9e38d986dc0.jpg "2D Structure of (12S)-23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-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 | 97.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.10% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.57% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.71% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.16% | 95.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.40% | 85.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.12% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.56% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.26% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.94% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.67% | 96.09% |
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.
| Lippia origanoides |
| PubChem | 10072349 |
| LOTUS | LTS0085651 |
| wikiData | Q105299100 |