(3R)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Internal ID | 094dc907-73af-4350-885a-34e98e80ee0f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
IUPAC Name | (3R)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)CO)C)CC(=O)O |
SMILES (Isomeric) | C[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)CO)C)CC(=O)O |
InChI | InChI=1S/C20H34O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17-,19-,20+/m1/s1 |
InChI Key | KPFWQGCQQPFNRP-JECYIRHJSA-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 | 4.80 |
There are no found synonyms. |
![2D Structure of (3R)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 2D Structure of (3R)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14e17970-86dd-11ee-bcde-fbdc14fd64c4.jpg)
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 | 94.04% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.57% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.70% | 96.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.53% | 96.38% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.04% | 98.10% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.56% | 95.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.10% | 95.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.92% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.43% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
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.
Brickellia lemmonii |
PubChem | 162979166 |
LOTUS | LTS0227003 |
wikiData | Q105144159 |