5-(3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hexan-2-one
| Internal ID | 21cbd770-5b4a-410d-b57d-5d1b893d6398 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | 5-(3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hexan-2-one |
| SMILES (Canonical) | CC(CCC(=O)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| SMILES (Isomeric) | CC(CCC(=O)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| InChI | InChI=1S/C29H48O2/c1-19(9-10-20(2)30)21-13-17-29(7)23-11-12-24-26(3,4)25(31-8)15-16-27(24,5)22(23)14-18-28(21,29)6/h14,19,21,23-25H,9-13,15-18H2,1-8H3 |
| InChI Key | AOSOLLDONLOYAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 5-(3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hexan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/604cdc60-85f9-11ee-afa6-bd00ad6c40d5.jpg "2D Structure of 5-(3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hexan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.82% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.47% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.49% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.84% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.99% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.81% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.68% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.30% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.08% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.56% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.26% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.25% | 97.79% |
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.
| Pinus monticola |
| PubChem | 162858867 |
| LOTUS | LTS0270354 |
| wikiData | Q104915930 |