[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
Internal ID | debfa527-4074-4fe1-b4a0-9e90cc1c73a0 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
SMILES (Canonical) | CC1=C2C(C3C(C(C1)OC(=O)C(=C)C)C(C(=O)O3)(C)OC(=O)C)C(=CC2=O)C |
SMILES (Isomeric) | CC1=C2[C@H]([C@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)[C@](C(=O)O3)(C)OC(=O)C)C(=CC2=O)C |
InChI | InChI=1S/C21H24O7/c1-9(2)19(24)26-14-8-11(4)15-13(23)7-10(3)16(15)18-17(14)21(6,20(25)27-18)28-12(5)22/h7,14,16-18H,1,8H2,2-6H3/t14-,16+,17+,18-,21-/m0/s1 |
InChI Key | ZGKAPILEDVFISS-YTBPQBKGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H24O7 |
Molecular Weight | 388.40 g/mol |
Exact Mass | 388.15220310 g/mol |
Topological Polar Surface Area (TPSA) | 96.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate 2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0ed9eab0-84df-11ee-9718-9f599d22b610.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.54% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.89% | 90.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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.
Ferula penninervis |
PubChem | 162930387 |
LOTUS | LTS0262871 |
wikiData | Q105375262 |