(1S,4S,8R,12S,13S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Internal ID | 6ff21b13-59fb-48cd-881b-5850afd2b854 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,4S,8R,12S,13S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C |
SMILES (Isomeric) | CC1(CC[C@H]2[C@]3([C@@H]1C(OC3)O)[C@@H]4C(C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C |
InChI | InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11?,12+,13-,14-,16?,19+,20+/m1/s1 |
InChI Key | WZYJEEIAFBHYJS-PDMXLEMXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H26O6 |
Molecular Weight | 362.40 g/mol |
Exact Mass | 362.17293854 g/mol |
Topological Polar Surface Area (TPSA) | 93.10 Ų |
XlogP | 1.50 |
There are no found synonyms. |
![2D Structure of (1S,4S,8R,12S,13S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione 2D Structure of (1S,4S,8R,12S,13S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2d1547a0-8398-11ee-9fb8-db5548858b3f.jpg)
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 | 94.56% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.52% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.50% | 94.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.11% | 96.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.98% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.21% | 85.14% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.11% | 96.43% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.68% | 95.93% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.42% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.61% | 97.05% |
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 japonicus |
Isodon longitubus |
Isodon nervosus |
Isodon oresbius |
Isodon phyllostachys |
Isodon trichocarpus |
PubChem | 137705233 |
LOTUS | LTS0091053 |
wikiData | Q104396359 |