4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | 844fbacc-4c5f-4963-be4c-a9aac9a8670e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(31)15-16-28(24,6)23(22)18-26(32)30(21,29)8/h10,20-21,24-26,31-32H,9,11-18H2,1-8H3 |
| InChI Key | CSYGXJQNODZRQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2410f1b0-8581-11ee-8acc-c3cf46b3eac7.jpg "2D Structure of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.63% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.10% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.28% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.23% | 97.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.93% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.20% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.89% | 92.78% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.41% | 95.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.26% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.19% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.15% | 93.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.98% | 91.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.55% | 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.
To see more specific details click the taxa you are interested in.
| Aldama robusta |
| PubChem | 162949840 |
| LOTUS | LTS0258940 |
| wikiData | Q104166350 |