(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
| Internal ID | d68f7cbb-4322-4aa5-84b6-ecce86907bd8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5C(=O)O)O)O)C)C)(CO)O |
| SMILES (Isomeric) | C[C@H](CCC(CO)(C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@H]5C(=O)O)O)O)C)C |
| InChI | InChI=1S/C30H50O6/c1-17(2)29(36,16-31)11-8-18(3)19-9-10-27(5)22-7-6-20-24(25(34)35)21(32)14-23(33)30(20)15-28(22,30)13-12-26(19,27)4/h17-24,31-33,36H,6-16H2,1-5H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29?,30-/m1/s1 |
| InChI Key | WREYLHLWLBFMSW-IGVBWNOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/38e43cd0-84bc-11ee-90fe-59ce020b54e2.jpg "2D Structure of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.52% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.42% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.30% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.29% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.22% | 93.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.85% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.87% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.77% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.73% | 85.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.57% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.81% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.17% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.37% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.37% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.47% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.99% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.15% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.70% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.68% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.57% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.43% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.84% | 95.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.82% | 95.88% |
| CHEMBL5028 | O14672 | ADAM10 | 80.23% | 97.50% |
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.
| Combretum quadrangulare |
| PubChem | 10529593 |
| LOTUS | LTS0173614 |
| wikiData | Q105311195 |