(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | 224e47b5-0473-4e18-907e-2866006bf2d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(C(C)C)C(=C)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC[C@@H](C(C)C)C(=C)C)C |
| InChI | InChI=1S/C32H54O/c1-20(2)24(21(3)4)10-9-22(5)25-13-15-30(8)28-12-11-26-23(6)27(33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h21-28,33H,1,9-19H2,2-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1 |
| InChI Key | CICLDUBYMAFDQJ-VVBCJJKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O |
| Molecular Weight | 454.80 g/mol |
| Exact Mass | 454.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a2832650-85d2-11ee-9b0e-9de2dab15659.jpg "2D Structure of (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]pentacyclo[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 | 98.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.05% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.48% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.93% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.24% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 88.61% | 89.76% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.00% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.93% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.58% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.39% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.38% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.19% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.89% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.23% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.99% | 99.18% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.81% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.80% | 98.10% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.14% | 95.92% |
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.
| Nervilia plicata |
| Rosa villosa |
| PubChem | 102067216 |
| LOTUS | LTS0208448 |
| wikiData | Q104908851 |