[(1S,3S,5R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 517f7f6c-37cc-48e8-a90c-aa292a16fe45 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [(1S,3S,5R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(C)C(C)C1(CC1C(C)C2CCC3C2(C(C(C4C3CC(C5(C4(C(CC(C5)O)O)C)O)O)O)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3([C@H](C[C@@H](C4)O)O)C)O)O)O)OC(=O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C |
| InChI | InChI=1S/C32H54O7/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25(36)32(38)13-19(34)11-24(35)31(32,8)26(20)27(37)28(30(21,22)7)39-18(5)33/h15-17,19-28,34-38H,9-14H2,1-8H3/t16-,17+,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-/m0/s1 |
| InChI Key | YVIIYLNDSBRNFS-ZXYBZZKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O7 |
| Molecular Weight | 550.80 g/mol |
| Exact Mass | 550.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/64ae40e0-85a4-11ee-a572-8314ac6b68fd.jpg "2D Structure of [(1S,3S,5R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.57% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.44% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.37% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.10% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.44% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.45% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.33% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.17% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.06% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.03% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.61% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.69% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.45% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.20% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.08% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.06% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.06% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.03% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.36% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.82% | 95.36% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.67% | 87.16% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.56% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.96% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.46% | 92.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11028032 |
| LOTUS | LTS0124372 |
| wikiData | Q105365400 |