(1R,4S,5S,6R,9S,10R,12S,13S,14R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
| Internal ID | 6befe5a5-cb20-422c-a68d-fa5d6876c131 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4S,5S,6R,9S,10R,12S,13S,14R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol |
| SMILES (Canonical) | CC12CCC(C(C1CCC34C2CC5C(C3)C5(C4)C)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@]([C@H]1CC[C@@]34[C@H]2C[C@H]5[C@@H](C3)[C@]5(C4)C)(C)CO)O |
| InChI | InChI=1S/C20H32O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,17+,18-,19+,20+/m0/s1 |
| InChI Key | PIRXBCDSMORUTK-JJKXDFJSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,6R,9S,10R,12S,13S,14R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2c9328c0-84ca-11ee-b054-bd24a39f34b7.jpg "2D Structure of (1R,4S,5S,6R,9S,10R,12S,13S,14R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.49% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.11% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.84% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.99% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.68% | 98.10% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.62% | 87.16% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.86% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.26% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.83% | 98.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.06% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.89% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 85.09% | 96.01% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.10% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.67% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.59% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
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.
| Jungermannia exsertifolia |
| PubChem | 162910811 |
| LOTUS | LTS0200524 |
| wikiData | Q105209685 |