(1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one
| Internal ID | d030c074-989a-4065-bc79-60e57b46363f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one |
| SMILES (Canonical) | CC1=C2C(C(OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(C)C)C4C5=C(C6=C(C=C5)C(CCC6O)(C)C)C(=O)C(=C4C(C)C)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H](OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(C)C)[C@H]4C5=C(C6=C(C=C5)C(CC[C@@H]6O)(C)C)C(=O)C(=C4C(C)C)O |
| InChI | InChI=1S/C39H46O5/c1-18(2)16-27-34(29-21(7)10-11-22-17-24(19(3)4)35(41)38(44-27)30(22)29)31-23-12-13-25-33(26(40)14-15-39(25,8)9)32(23)37(43)36(42)28(31)20(5)6/h10-13,16-17,19-20,26-27,31,34,40-42H,14-15H2,1-9H3/t26-,27-,31-,34-/m0/s1 |
| InChI Key | JAOKJWAOOMRVIW-FDEWBFOVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H46O5 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/41ee30e0-8763-11ee-bbe0-47956eee075c.jpg "2D Structure of (1S,5S)-3,5-dihydroxy-1-[(3S,4R)-12-hydroxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-yl]-8,8-dimethyl-2-propan-2-yl-1,5,6,7-tetrahydrophenanthren-4-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 | 99.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.42% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.13% | 96.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 97.24% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.07% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.58% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.21% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.08% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.63% | 93.56% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 91.99% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.64% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.52% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.74% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.42% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.82% | 93.40% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.65% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.36% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.03% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.25% | 93.18% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.72% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.19% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.10% | 91.19% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.07% | 99.18% |
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.
| Salvia prionitis |
| PubChem | 163039278 |
| LOTUS | LTS0135882 |
| wikiData | Q105123888 |