(8-Acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl) acetate
Internal ID | 7bb9a5d7-2ea7-47d9-ac74-93ba5dac952e |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | (8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl) acetate |
SMILES (Canonical) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CC(C5(C3(C4=C)C(=O)O1)C)OC(=O)C)C=CC(=O)OC6(C)C)OC(=O)C)C |
SMILES (Isomeric) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CC(C5(C3(C4=C)C(=O)O1)C)OC(=O)C)C=CC(=O)OC6(C)C)OC(=O)C)C |
InChI | InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3 |
InChI Key | YQYVCCPRXKJSEE-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H32O11 |
Molecular Weight | 556.60 g/mol |
Exact Mass | 556.19446183 g/mol |
Topological Polar Surface Area (TPSA) | 141.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
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 | 96.53% | 91.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.76% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.28% | 85.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.68% | 94.80% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.42% | 97.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.99% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.36% | 99.17% |
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.
Aegiceras corniculatum |
PubChem | 76189029 |
LOTUS | LTS0089078 |
wikiData | Q104201989 |