(5S)-5-[5-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]methyl]-2-hydroxyphenyl]-6-methylheptan-2-one
| Internal ID | c5be45af-195c-4b81-8095-12b5e6b42314 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (5S)-5-[5-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]methyl]-2-hydroxyphenyl]-6-methylheptan-2-one |
| SMILES (Canonical) | CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)CC4=CC(=C(C=C4)O)C(CCC(=O)C)C(C)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C=C2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)CC4=CC(=C(C=C4)O)[C@@H](CCC(=O)C)C(C)C)O |
| InChI | InChI=1S/C35H50O3/c1-21(2)26(12-10-23(5)36)29-17-24(11-13-31(29)37)16-25-18-33-34(6,7)14-9-15-35(33,8)30-20-32(38)27(22(3)4)19-28(25)30/h11,13,17,19-22,25-26,33,37-38H,9-10,12,14-16,18H2,1-8H3/t25-,26+,33+,35-/m1/s1 |
| InChI Key | ZDSLWUSUAIVAMQ-KPMCXPJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O3 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[5-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]methyl]-2-hydroxyphenyl]-6-methylheptan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dcd88610-862e-11ee-9124-e5cd5a0b4587.jpg "2D Structure of (5S)-5-[5-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]methyl]-2-hydroxyphenyl]-6-methylheptan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.52% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.33% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.52% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.91% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.46% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.01% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.37% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.03% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.43% | 95.50% |
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.
| Cryptomeria japonica |
| PubChem | 162997039 |
| LOTUS | LTS0166232 |
| wikiData | Q105372675 |