(3S,5S,8R,9R,10R,13R,14R,16R,17R)-4,4,8,10,13-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | 3e1a2e1d-79c6-4c66-8fec-57983ebabaca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S,8R,9R,10R,13R,14R,16R,17R)-4,4,8,10,13-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O2/c1-19(2)10-9-11-20(3)26-21(31)18-24-29(7)15-12-22-27(4,5)25(32)14-17-28(22,6)23(29)13-16-30(24,26)8/h10,20-26,31-32H,9,11-18H2,1-8H3/t20-,21-,22-,23+,24-,25+,26+,28+,29-,30-/m1/s1 |
| InChI Key | HWAWCFDRPZQWLX-KYLDBXRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10R,13R,14R,16R,17R)-4,4,8,10,13-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0c9b4af0-8693-11ee-a6e4-83c353cfa6c6.jpg "2D Structure of (3S,5S,8R,9R,10R,13R,14R,16R,17R)-4,4,8,10,13-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.85% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.23% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.36% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.58% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.69% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.28% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.74% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.66% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.62% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.97% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.26% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.00% | 97.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.51% | 95.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.25% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.92% | 97.79% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.52% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.32% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.19% | 96.03% |
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.
| Nepeta suavis |
| PubChem | 162983992 |
| LOTUS | LTS0074713 |
| wikiData | Q105034580 |