(1S,2S,5R,7R,8S,9S,10S,11R,15R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15-tetrol
| Internal ID | 3c175605-9d3a-48d8-a86c-ed28bcbbc5b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5R,7R,8S,9S,10S,11R,15R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15-tetrol |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C |
| InChI | InChI=1S/C20H30O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15-,16+,18-,19+,20-/m1/s1 |
| InChI Key | AKWSRPMOQMFLAT-AYWJZBBTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,7R,8S,9S,10S,11R,15R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/48cdb800-8251-11ee-96dc-83437a2bb481.jpg "2D Structure of (1S,2S,5R,7R,8S,9S,10S,11R,15R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.24% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.13% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.47% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.40% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.15% | 90.17% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.34% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.25% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.21% | 96.38% |
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 eriocalyx |
| Isodon oresbius |
| PubChem | 101306711 |
| LOTUS | LTS0083585 |
| wikiData | Q104913894 |