(1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | dc4125c2-ef60-49de-9785-22cf1a95f5a3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CCC(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(=C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)C(=C)C(C)C |
| InChI | InChI=1S/C33H56O/c1-10-24(23(5)21(2)3)19-22(4)25-13-15-31(9)27-12-11-26-29(6,7)28(34)14-16-32(26)20-33(27,32)18-17-30(25,31)8/h21-22,24-28,34H,5,10-20H2,1-4,6-9H3/t22-,24+,25-,26?,27?,28+,30-,31+,32-,33+/m1/s1 |
| InChI Key | RHXIBAWFWWTION-BBMKJJDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 11.20 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5a3cfc90-8637-11ee-b93c-3f39854fed2a.jpg "2D Structure of (1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol")
| 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 | 99.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.02% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.78% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.72% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.02% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.91% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.61% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.65% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 86.22% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.85% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.69% | 97.93% |
| CHEMBL268 | P43235 | Cathepsin K | 83.65% | 96.85% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.50% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.68% | 96.47% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.46% | 99.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.92% | 97.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.72% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.49% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.90% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.58% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.46% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.15% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.06% | 94.66% |
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.
| Murraya paniculata |
| PubChem | 162882924 |
| LOTUS | LTS0130127 |
| wikiData | Q105236668 |