(1S,4R,8S,9R,10R,11S,13S,14S)-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-8-ol
| Internal ID | d39eccac-511d-4e0c-96fb-b3e7271df0e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4R,8S,9R,10R,11S,13S,14S)-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-8-ol |
| SMILES (Canonical) | CC1(CCC(C2(C1CCC34C2C5CC(C3)C(C4)(O5)CO)C)O)C |
| SMILES (Isomeric) | C[C@@]12[C@H](CC[C@]34[C@H]1[C@@H]5C[C@H](C3)[C@](C4)(O5)CO)C(CC[C@@H]2O)(C)C |
| InChI | InChI=1S/C20H32O3/c1-17(2)6-5-15(22)18(3)14(17)4-7-19-9-12-8-13(16(18)19)23-20(12,10-19)11-21/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14-,15+,16+,18+,19+,20-/m1/s1 |
| InChI Key | AIBLHAHWWHPWAB-LSAYCRBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,4R,8S,9R,10R,11S,13S,14S)-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d47e37d0-86fb-11ee-ae12-9d5bf8afec9b.jpg "2D Structure of (1S,4R,8S,9R,10R,11S,13S,14S)-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-8-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 | 95.29% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.92% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.54% | 96.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.26% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.97% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.15% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.86% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.44% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.28% | 95.38% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.64% | 95.42% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.73% | 91.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.63% | 91.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.44% | 95.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.56% | 91.24% |
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.
| Isodon glutinosus |
| PubChem | 101705420 |
| LOTUS | LTS0137484 |
| wikiData | Q104912610 |