(1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
Internal ID | 12c2a1c0-406e-4e63-9fb7-8cf3d47241fa |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
SMILES (Canonical) | CC1CC23CC1CC(C2C45COC6C4C(CCC5OC3=O)(CO6)C)O |
SMILES (Isomeric) | C[C@@H]1C[C@]23C[C@H]1C[C@H]([C@H]2[C@@]45CO[C@H]6[C@@H]4[C@@](CC[C@@H]5OC3=O)(CO6)C)O |
InChI | InChI=1S/C20H28O5/c1-10-6-19-7-11(10)5-12(21)14(19)20-9-24-16-15(20)18(2,8-23-16)4-3-13(20)25-17(19)22/h10-16,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,15-,16+,18+,19+,20+/m1/s1 |
InChI Key | VCSIYLAXFCJMJN-DCMNEVCKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H28O5 |
Molecular Weight | 348.40 g/mol |
Exact Mass | 348.19367399 g/mol |
Topological Polar Surface Area (TPSA) | 65.00 Ų |
XlogP | 2.00 |
There are no found synonyms. |
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 | 95.74% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.59% | 94.75% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.38% | 82.69% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.80% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.20% | 96.61% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.38% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.33% | 93.04% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.25% | 94.45% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.99% | 96.43% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.97% | 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 rubescens |
PubChem | 101235553 |
LOTUS | LTS0076998 |
wikiData | Q105283927 |