methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate
| Internal ID | 68aedcc2-5a2a-41f2-be29-b799ef5aab77 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate |
| SMILES (Canonical) | CC1C(OC2C1(C3=C(C2)C4CC(C5(C(C=CC(=O)C5(C4CC3)C)O)O)Cl)C)CC(=C(C)C(=O)OC)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@H]2[C@@]1(C3=C(C2)[C@@H]4C[C@@H]([C@@]5([C@H](C=CC(=O)[C@@]5([C@H]4CC3)C)O)O)Cl)C)C/C(=C(/C)\C(=O)OC)/C |
| InChI | InChI=1S/C29H39ClO6/c1-14(15(2)26(33)35-6)11-21-16(3)27(4)19-7-8-20-17(18(19)13-25(27)36-21)12-22(30)29(34)24(32)10-9-23(31)28(20,29)5/h9-10,16-17,20-22,24-25,32,34H,7-8,11-13H2,1-6H3/b15-14-/t16-,17+,20+,21+,22+,24+,25-,27+,28+,29+/m1/s1 |
| InChI Key | NCGQAQYJKJBDEC-QUTJGYTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39ClO6 |
| Molecular Weight | 519.10 g/mol |
| Exact Mass | 518.2435167 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f5834e60-8474-11ee-af7d-ede035f8b1db.jpg "2D Structure of methyl (Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate")
| 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 | 99.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.02% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.45% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.28% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.99% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.85% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.22% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
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.
| Tubocapsicum anomalum |
| PubChem | 21636362 |
| LOTUS | LTS0229103 |
| wikiData | Q105177188 |