(2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
| Internal ID | ee2dbec2-f121-488f-8b04-239ce82a0036 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(42)45-27-12-10-24(33(41)44-9)22-28(27)43-8)21-20-37(6)26(32(25)39)11-13-30-36(5)17-16-31(40)35(3,4)29(36)15-18-38(30,37)7/h10,12,22,25-26,29-32,40H,1,11,13-21H2,2-9H3/t25-,26+,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1 |
| InChI Key | VAOWMWFEZLPVAY-ZGWBENQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H56O6 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d6535600-855f-11ee-9ab3-a58f3988b9ee.jpg "2D Structure of (2-methoxy-4-methoxycarbonylphenyl) (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.19% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.75% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.26% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.44% | 85.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.79% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.88% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.33% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.16% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.15% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.07% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.99% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.22% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.71% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.66% | 92.97% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.48% | 85.83% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.36% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.24% | 94.45% |
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.
| Ocimum basilicum |
| PubChem | 102403261 |
| LOTUS | LTS0012115 |
| wikiData | Q105282876 |