1-[(3S,8S,10R,12R,13R,14R,17S)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate
| Internal ID | ab764b8b-cf31-4586-98ab-5a9e3c87581b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(C)OC(=O)C5=CC=CC=C5)O)C)O)O)OC6(CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@@](CC4)(C(C)OC(=O)C5=CC=CC=C5)O)C)O)O)OC6(CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)C)C |
| InChI | InChI=1S/C55H82O18/c1-13-29(2)47(58)69-40-27-39-50(7)21-20-36(25-35(50)19-22-54(39,61)55(62)24-23-53(60,52(40,55)9)33(6)68-48(59)34-17-15-14-16-18-34)73-51(8)28-38(64-11)45(32(5)72-51)70-41-26-37(63-10)44(31(4)66-41)71-49-43(57)46(65-12)42(56)30(3)67-49/h13-19,30-33,36-46,49,56-57,60-62H,20-28H2,1-12H3/b29-13-/t30?,31?,32?,33?,36-,37?,38?,39?,40+,41?,42?,43?,44?,45?,46?,49?,50-,51?,52+,53+,54-,55+/m0/s1 |
| InChI Key | LMDPIOSHDLAOAV-YCSHHPRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H82O18 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.55011576 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f134c40-8548-11ee-80a0-330389d91cec.jpg "2D Structure of 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.54% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.71% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.12% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.02% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.34% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.19% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.04% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.75% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.08% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.27% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 89.04% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.99% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.85% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.61% | 91.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.84% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.38% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.00% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.98% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.21% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 83.99% | 89.76% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.31% | 92.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.39% | 93.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.82% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.56% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
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.
| Orbea variegata |
| PubChem | 162904181 |
| LOTUS | LTS0074119 |
| wikiData | Q105153885 |