(4-Hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl) 3,4-dihydroxy-1-[2-[[2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylate
| Internal ID | 4bfef629-b1f5-4ca0-990d-5259927eee99 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (4-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl) 3,4-dihydroxy-1-[2-[[2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylate |
| SMILES (Canonical) | CC(C)C(C(=O)N1CC(C(C1C(=O)OC2CCC(C3C2(CCC(C3)C(=C)C)C)(C)O)(C)O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)O |
| SMILES (Isomeric) | CC(C)C(C(=O)N1CC(C(C1C(=O)OC2CCC(C3C2(CCC(C3)C(=C)C)C)(C)O)(C)O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)O |
| InChI | InChI=1S/C38H65N3O9/c1-20(2)24-14-16-36(9)25(18-24)37(10,48)17-15-27(36)50-35(47)31-38(11,49)26(42)19-41(31)33(45)29(22(5)6)39(12)32(44)28(21(3)4)40(13)34(46)30(43)23(7)8/h21-31,42-43,48-49H,1,14-19H2,2-13H3 |
| InChI Key | IWUVZHGEHIQGEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H65N3O9 |
| Molecular Weight | 707.90 g/mol |
| Exact Mass | 707.47208066 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl) 3,4-dihydroxy-1-[2-[[2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d2dccac0-85af-11ee-8b14-07a4ff77711e.jpg "2D Structure of (4-Hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl) 3,4-dihydroxy-1-[2-[[2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.20% | 98.10% |
| CHEMBL204 | P00734 | Thrombin | 95.83% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.08% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.83% | 97.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.89% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.37% | 95.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.81% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.76% | 96.47% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.72% | 98.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.59% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.50% | 90.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.48% | 89.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.37% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.24% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.92% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.97% | 92.86% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.89% | 96.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.64% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.09% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.98% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.79% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.50% | 97.14% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.80% | 99.00% |
| CHEMBL268 | P43235 | Cathepsin K | 82.95% | 96.85% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.93% | 97.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.79% | 95.36% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.69% | 94.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.72% | 95.88% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.54% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.50% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.70% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.40% | 96.43% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.02% | 97.56% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.01% | 99.17% |
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 | 72982175 |
| LOTUS | LTS0202506 |
| wikiData | Q105121895 |