Penilactone B
| Internal ID | d45af16b-41f6-4c94-87f8-a44f36b000f5 |
| Taxonomy | Phenylpropanoids and polyketides > Homoisoflavonoids |
| IUPAC Name | 2-[(3S,3aS,9aR)-7-acetyl-9a-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3a,8-dihydroxy-5-methyl-1-oxo-3,9-dihydrofuro[3,4-b]chromen-3-yl]acetic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1O)CC23CC4=C(C(=CC(=C4O)C(=O)C)C)OC2(C(OC3=O)CC(=O)O)O)O)C(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)C[C@@]23CC4=C(C(=CC(=C4O)C(=O)C)C)O[C@@]2([C@@H](OC3=O)CC(=O)O)O)O)C(=O)C |
| InChI | InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/t18-,25-,26+/m0/s1 |
| InChI Key | BZMBZYHOJLRPNO-LGIRGXTLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H26O11 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.30 |
| 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 | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.21% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.61% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.55% | 95.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.08% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.51% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.76% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.70% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 71481659 |
| LOTUS | LTS0220693 |
| wikiData | Q77567984 |