[(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate
Internal ID | 11162bcc-9c7a-44e1-a406-c69841c984e3 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)OC(=O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)OC)C)O5)C)OC(=O)C)C |
InChI | InChI=1S/C31H44O8/c1-14-10-21(38-28(35)15(14)2)16(3)26-22(37-17(4)32)12-20-18-11-25-31(39-25)27(34)23(36-7)13-24(33)30(31,6)19(18)8-9-29(20,26)5/h16,18-23,25-27,34H,8-13H2,1-7H3/t16-,18-,19+,20+,21-,22-,23-,25-,26+,27+,29+,30+,31+/m1/s1 |
InChI Key | RKWODJTZABBELV-BHHBCFLTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H44O8 |
Molecular Weight | 544.70 g/mol |
Exact Mass | 544.30361836 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate 2D Structure of [(1S,2R,5R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f95ef730-862f-11ee-98e9-35f70828eb81.jpg)
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 |
---|---|---|---|---|
CHEMBL204 | P00734 | Thrombin | 98.15% | 96.01% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.05% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.09% | 95.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.71% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.66% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.13% | 91.07% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.62% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.53% | 97.50% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.46% | 90.08% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.70% | 93.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.54% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.47% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.11% | 97.33% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 93.04% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 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.
Iochroma gesnerioides |
PubChem | 162873440 |
LOTUS | LTS0252729 |
wikiData | Q105239543 |