Holacanthone
Internal ID | bb47cc12-6773-4b85-8f5c-f92f90649401 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
IUPAC Name | [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate |
SMILES (Canonical) | CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)C |
InChI | InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15-,16-,17-,19-,20-,21+,22+/m1/s1 |
InChI Key | OFHVBIQKCNMHKC-FJSLBGAUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H28O9 |
Molecular Weight | 436.50 g/mol |
Exact Mass | 436.17333247 g/mol |
Topological Polar Surface Area (TPSA) | 140.00 Ų |
XlogP | -0.30 |
84062-60-2 |
1W45S57JD6 |
NSC-126765 |
Acetyl-glaucarubulone |
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate |
BRN 5461864 |
NSC126765 |
Picras-3-ene-2,16-dione, 15-(acetyloxy)-11,20-epoxy-1,11,12-trihydroxy- |
2H-1,11c-beta-(Epoxymethano)-phenanthro(10,1-bc)pyran-5,10(3H,6a-beta-H)-dione, 1,3a-beta,4,7,7a-alpha,11,11a,11b-octahydro-1-alpha,2-alpha,4-beta,11-beta-tetrahydroxy-3-alpha,18,11a-beta-trimethyl-, 4-acetate |
UNII-1W45S57JD6 |
There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of Holacanthone 2D Structure of Holacanthone](https://plantaedb.com/storage/docs/compounds/2023/11/holacanthone.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.84% | 96.95% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.15% | 81.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.86% | 92.94% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.77% | 97.21% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.69% | 85.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.47% | 91.07% |
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.
Amaroria soulameoides |
Castela emoryi |
Castela polyandra |
Simarouba amara |
PubChem | 158475 |
LOTUS | LTS0215940 |
wikiData | Q104394937 |