[(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
| Internal ID | dbb8e663-8025-4c95-ab77-dbcb13ce81c9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25-32(38-25)13-19(34)11-24(35)31(32,8)26(20)27(36)28(30(21,22)7)37-18(5)33/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17-,19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-/m0/s1 |
| InChI Key | WONLWKSLTBTTRD-LXRLIJEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/41e3e070-8732-11ee-8cac-7919b07be9fd.jpg "2D Structure of [(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.94% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.07% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.33% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.18% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.71% | 91.24% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.37% | 87.16% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.76% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.32% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.46% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.77% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.47% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.25% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.96% | 94.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.45% | 95.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.47% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.59% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.74% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.95% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 162916644 |
| LOTUS | LTS0214308 |
| wikiData | Q105309612 |