(1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-1-isothiocyanato-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
| Internal ID | 9262f98a-957e-40f1-b023-074206b59923 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | (1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-1-isothiocyanato-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32N2O2S/c1-14-7-8-16(22(5)12-10-17(26-22)20(2,3)23-6)18-15(14)9-11-21(4,25)19(18)24-13-27/h15-19,25H,1,7-12H2,2-5H3/t15-,16+,17+,18+,19-,21-,22-/m1/s1 |
| InChI Key | BXMRJMKBQXYFMX-YHTKHXHBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32N2O2S |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.21844944 g/mol |
| Topological Polar Surface Area (TPSA) | 78.30 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-1-isothiocyanato-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8841b220-8691-11ee-bdf3-3d5209343908.jpg "2D Structure of (1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-1-isothiocyanato-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.26% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.08% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.06% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.15% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.66% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.44% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.73% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.60% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.19% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.64% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.06% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.66% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.62% | 89.05% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.05% | 90.93% |
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.
| There are no matching plants. |
| PubChem | 10596448 |
| LOTUS | LTS0211596 |
| wikiData | Q104948066 |