Methyl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
| Internal ID | d0701722-d4d0-439b-8316-d00e8c90eb43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C(=O)OC |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C(=O)OC |
| InChI | InChI=1S/C31H52O5/c1-19-10-15-31(25(34)36-7)17-16-28(4)20(24(31)30(19,6)35)8-9-22-26(2)13-12-23(33)27(3,18-32)21(26)11-14-29(22,28)5/h19-24,32-33,35H,8-18H2,1-7H3 |
| InChI Key | FNNTVXQOSBFVNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O5 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
| 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 | 98.30% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 93.46% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.94% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.57% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.20% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.04% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.89% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.35% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.08% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.13% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.77% | 91.24% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 85.61% | 91.83% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.44% | 93.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.89% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.22% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.52% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.28% | 95.89% |
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.
| Mussaenda pubescens |
| PubChem | 162942180 |
| LOTUS | LTS0220867 |
| wikiData | Q104998404 |