(1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | 6daa391e-8874-4f3c-8b18-e5ad33e855c4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC1C2CCC3C4CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-18(2)19(3)7-8-20(4)22-9-11-24-25-12-10-23-21(5)26(30)13-14-28(23)17-29(25,28)16-15-27(22,24)6/h18,20-26,30H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23+,24-,25-,26+,27-,28-,29+/m1/s1 |
| InChI Key | GWOJEBBIUBQRCS-QWKNFYBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b25b65d0-85ab-11ee-be02-fdb67dc72a2e.jpg "2D Structure of (1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-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 | 99.42% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.59% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.52% | 98.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.72% | 96.61% |
| CHEMBL240 | Q12809 | HERG | 91.37% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.59% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.77% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.45% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.22% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.65% | 89.05% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.79% | 96.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.96% | 96.43% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.64% | 98.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.33% | 95.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.28% | 99.18% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.88% | 99.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.72% | 95.92% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.61% | 99.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.26% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.00% | 92.62% |
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.
| Gynostemma pentaphyllum |
| PubChem | 162962734 |
| LOTUS | LTS0065910 |
| wikiData | Q105022584 |