[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
| Internal ID | 8f4c41d7-02d7-4aba-ae9f-abc0d75a7f6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H71NO10/c1-27(16-19-35(48)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(52)33(24-44(34,7)31(30)23-36(49)46(29,45)9)57-38(51)26-43(6,55)25-37(50)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-49,52,54-55H,16-26H2,1-10H3,(H,47,50) |
| InChI Key | JFNXOFLMRNXUHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H71NO10 |
| Molecular Weight | 798.10 g/mol |
| Exact Mass | 797.50779746 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/393926b0-8391-11ee-a520-8b960148219d.jpg "2D Structure of [17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate")
| 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 | 99.77% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.25% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.69% | 94.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.64% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.01% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.45% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.90% | 98.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 86.84% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.30% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.10% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.95% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.36% | 94.08% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.27% | 93.04% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.16% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.25% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.69% | 85.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.68% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.98% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.44% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.39% | 97.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.19% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 162815032 |
| LOTUS | LTS0046429 |
| wikiData | Q104169476 |