(4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one
| Internal ID | 7a16a4d5-aaf0-4f2f-8804-f498ef8c5634 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one |
| SMILES (Canonical) | CC1=C(C2=C(C=C1)C(C(=C(C2=O)O)C(C)C)C3C(OC4=C5C3=C(C=CC5=CC(=C4O)C(C)C)C)C=C(C)C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C2=C(C=C1)[C@@H](C(=C(C2=O)O)C(C)C)[C@@H]3[C@H](OC4=C5C3=C(C=CC5=CC(=C4O)C(C)C)C)C=C(C)C)CCC=C(C)C |
| InChI | InChI=1S/C40H48O4/c1-20(2)12-11-13-27-24(9)15-17-28-34(27)39(43)38(42)31(23(7)8)35(28)36-30(18-21(3)4)44-40-33-26(16-14-25(10)32(33)36)19-29(22(5)6)37(40)41/h12,14-19,22-23,30,35-36,41-42H,11,13H2,1-10H3/t30-,35+,36-/m1/s1 |
| InChI Key | LYASLLJCOCDXTP-ZEUZMGHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H48O4 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of (4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/85e171d0-8541-11ee-8c75-8b5a99000701.jpg "2D Structure of (4S)-2-hydroxy-4-[(3R,4S)-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]-7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-yl-4H-naphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.89% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.06% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.45% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.34% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.46% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.25% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.54% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.87% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.41% | 96.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.17% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.00% | 93.18% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.88% | 92.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.75% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.67% | 94.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.57% | 95.69% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.35% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.76% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.85% | 92.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.69% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
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 | 163009938 |
| LOTUS | LTS0094886 |
| wikiData | Q105159202 |