(1S,2R,4S,6S,8S,9R,13S,16S,17R)-2,8-dihydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde
Internal ID | 44084afa-f748-4649-bac2-b86eae2c58f5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,2R,4S,6S,8S,9R,13S,16S,17R)-2,8-dihydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde |
SMILES (Canonical) | CC1(CCC2C3(C1C(OC4C3C5(CC(C4)C(=C)C5O)C(=O)O2)O)C=O)C |
SMILES (Isomeric) | CC1(CC[C@H]2[C@@]3([C@@H]1[C@H](O[C@@H]4[C@@H]3[C@]5(C[C@@H](C4)C(=C)[C@H]5O)C(=O)O2)O)C=O)C |
InChI | InChI=1S/C20H26O6/c1-9-10-6-11-13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14(16(23)25-11)20(12,13)8-21/h8,10-16,22-23H,1,4-7H2,2-3H3/t10-,11+,12+,13-,14-,15-,16+,19+,20+/m1/s1 |
InChI Key | WHGXMMREJIBZPN-FSGRKDTRSA-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 | 0.30 |
There are no found synonyms. |
![2D Structure of (1S,2R,4S,6S,8S,9R,13S,16S,17R)-2,8-dihydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde 2D Structure of (1S,2R,4S,6S,8S,9R,13S,16S,17R)-2,8-dihydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/1f277840-8755-11ee-b02d-5b37298f71c8.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 |
---|---|---|---|---|
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.39% | 83.57% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.03% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.85% | 97.14% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.66% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.82% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.18% | 97.25% |
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 serra |
PubChem | 162929187 |
LOTUS | LTS0192674 |
wikiData | Q105305302 |