(1S,4aR,5S,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 3a310987-5cda-4b6f-9b10-76f4759b7324 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CCO |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO |
| InChI | InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17-,19+,20-/m0/s1 |
| InChI Key | NSRKLZRKJJQJLD-LPXKSRHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,5S,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9da6c0d0-8341-11ee-878d-9789cb68a933.jpg "2D Structure of (1S,4aR,5S,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.36% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.31% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.25% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.08% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.01% | 95.71% |
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 |
| Nuxia sphaerocephala |
| PubChem | 162952420 |
| LOTUS | LTS0075882 |
| wikiData | Q105185215 |