methyl (1S,3R,4aS,5R,8aS)-3-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | cecea393-e2dc-44d8-86cb-ca4ddde160a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,3R,4aS,5R,8aS)-3-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=CCC1C(=C)CCC2C1(CC(CC2(C)C(=O)OC)O)C)C=C |
| SMILES (Isomeric) | C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@H](C[C@]2(C)C(=O)OC)O)C)/C=C |
| InChI | InChI=1S/C21H32O3/c1-7-14(2)8-10-17-15(3)9-11-18-20(17,4)12-16(22)13-21(18,5)19(23)24-6/h7-8,16-18,22H,1,3,9-13H2,2,4-6H3/b14-8-/t16-,17-,18+,20+,21+/m1/s1 |
| InChI Key | LZXFMXAQLYNMRU-KJPJJYFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3R,4aS,5R,8aS)-3-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ffd20600-86ae-11ee-a8d3-51b94c0e63ec.jpg "2D Structure of methyl (1S,3R,4aS,5R,8aS)-3-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate")
| 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 | 95.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.05% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.75% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.98% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.92% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.34% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.99% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.43% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.11% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.21% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.09% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.81% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
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.
| Ichthyothere terminalis |
| PubChem | 163193169 |
| LOTUS | LTS0109392 |
| wikiData | Q105160194 |