Depsidellin B
| Internal ID | fa4df3ff-60fd-43f7-9e63-1021370c2dc6 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-(2,4-dihydroxy-6-pentylbenzoyl)oxy-5-pentylphenyl] 2,4-dihydroxy-6-pentylbenzoate |
| SMILES (Canonical) | CCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CCCCC)OC(=O)C3=C(C=C(C=C3O)O)CCCCC |
| SMILES (Isomeric) | CCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CCCCC)OC(=O)C3=C(C=C(C=C3O)O)CCCCC |
| InChI | InChI=1S/C35H44O8/c1-4-7-10-13-23-16-28(42-34(40)32-24(14-11-8-5-2)18-26(36)20-30(32)38)22-29(17-23)43-35(41)33-25(15-12-9-6-3)19-27(37)21-31(33)39/h16-22,36-39H,4-15H2,1-3H3 |
| InChI Key | VTNHTXKYXLPXSP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O8 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 11.70 |
| Atomic LogP (AlogP) | 8.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| [3-(2,4-dihydroxy-6-pentylbenzoyl)oxy-5-pentylphenyl] 2,4-dihydroxy-6-pentylbenzoate |
| (3-(2,4-dihydroxy-6-pentylbenzoyl)oxy-5-pentylphenyl) 2,4-dihydroxy-6-pentylbenzoate |
| RefChem:132035 |
| CHEBI:216899 |
| 204650-56-6 |
| 5-Pentyl-1,3-phenylene bis(2,4-dihydroxy-6-pentylbenzoate) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9392 | 93.92% |
| Caco-2 | - | 0.8106 | 81.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8915 | 89.15% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.7931 | 79.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | + | 0.8214 | 82.14% |
| P-glycoprotein substrate | - | 0.7040 | 70.40% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | - | 0.5059 | 50.59% |
| CYP2C9 inhibition | + | 0.6798 | 67.98% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7396 | 73.96% |
| CYP1A2 inhibition | - | 0.5265 | 52.65% |
| CYP2C8 inhibition | + | 0.7035 | 70.35% |
| CYP inhibitory promiscuity | + | 0.5510 | 55.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7734 | 77.34% |
| Carcinogenicity (trinary) | Non-required | 0.7258 | 72.58% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.8657 | 86.57% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8509 | 85.09% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5135 | 51.35% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5697 | 56.97% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5500 | 55.00% |
| Acute Oral Toxicity (c) | III | 0.4664 | 46.64% |
| Estrogen receptor binding | + | 0.8225 | 82.25% |
| Androgen receptor binding | + | 0.7890 | 78.90% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7339 | 73.39% |
| Aromatase binding | + | 0.6430 | 64.30% |
| PPAR gamma | + | 0.6795 | 67.95% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7560 | 75.60% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.18% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.98% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.46% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.33% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.19% | 97.29% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.03% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.51% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.13% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.21% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 101428608 |
| LOTUS | LTS0248260 |
| wikiData | Q104199775 |