3-[12-(3-Hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Internal ID | 51c6d1b3-d860-44d9-9205-3a827f2496aa |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)CO)C)C |
SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)CO)C)C |
InChI | InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33) |
InChI Key | JFCYFLMAPFEZKC-UHFFFAOYSA-N |
Popularity | 2 references in papers |
Molecular Formula | C30H48O3 |
Molecular Weight | 456.70 g/mol |
Exact Mass | 456.36034539 g/mol |
Topological Polar Surface Area (TPSA) | 57.50 Ų |
XlogP | 8.60 |
925932-08-7 |
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.0^{1,13.0^{4,8]tetradecanyl]propanoic 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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.10% | 96.61% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.36% | 93.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.47% | 93.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 89.03% | 98.10% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.74% | 96.38% |
CHEMBL233 | P35372 | Mu opioid receptor | 87.38% | 97.93% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.27% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.61% | 91.24% |
CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.09% | 96.03% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.60% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.87% | 95.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.19% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.69% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.58% | 96.47% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.15% | 98.75% |
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.
Gardenia aubryi |
Gardenia obtusifolia |
Gardenia sootepensis |
Gardenia thailandica |
PubChem | 92030288 |
LOTUS | LTS0020888 |
wikiData | Q105126608 |