(1S,4R,6R,7S,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadec-10-en-2-one
Internal ID | bf41f5dc-0eaf-47c0-8fd5-35f145453f4e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,4R,6R,7S,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadec-10-en-2-one |
SMILES (Canonical) | CC1(CC=CC23C1C(OC2OC(=O)C45C3CCC(C4)C(=C)C5O)O)C |
SMILES (Isomeric) | CC1(CC=C[C@@]23[C@H]1[C@@H](O[C@@H]2OC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)O)C |
InChI | InChI=1S/C20H26O5/c1-10-11-5-6-12-19-8-4-7-18(2,3)13(19)15(22)24-17(19)25-16(23)20(12,9-11)14(10)21/h4,8,11-15,17,21-22H,1,5-7,9H2,2-3H3/t11-,12+,13+,14-,15-,17-,19-,20+/m1/s1 |
InChI Key | PMIAIQKUXKRZIR-TZKJZBJJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H26O5 |
Molecular Weight | 346.40 g/mol |
Exact Mass | 346.17802393 g/mol |
Topological Polar Surface Area (TPSA) | 76.00 Ų |
XlogP | 2.30 |
There are no found synonyms. |
![2D Structure of (1S,4R,6R,7S,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadec-10-en-2-one 2D Structure of (1S,4R,6R,7S,12R,13S,16R,18R)-6,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadec-10-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e32a7a40-859a-11ee-85e0-b7adbe3024b4.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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.13% | 83.82% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.54% | 96.38% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.17% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.95% | 96.43% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.92% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
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 phyllostachys |
PubChem | 163041064 |
LOTUS | LTS0037268 |
wikiData | Q105211481 |