Thielocin-B2
| Internal ID | 46f8a92e-9c25-4c69-b438-d22a8516706e |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyloxy-2-hydroxy-5-(4-hydroxy-2-methoxy-3,5,6-trimethylphenyl)-3,6-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H58O17/c1-19-23(5)39(54)28(10)44(63-15)33(19)34-27(9)35(40(55)29(11)48(34)70-53(62)69-43-25(7)21(3)37(50(58)59)46(65-17)32(43)14)51(60)67-42-26(8)22(4)38(47(66-18)31(42)13)52(61)68-41-24(6)20(2)36(49(56)57)45(64-16)30(41)12/h54-55H,1-18H3,(H,56,57)(H,58,59) |
| InChI Key | KAZAHCQLRXSOQD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H58O17 |
| Molecular Weight | 967.00 g/mol |
| Exact Mass | 966.36740038 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 10.53 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| 4-[4-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyloxy-2-hydroxy-5-(4-hydroxy-2-methoxy-3,5,6-trimethylphenyl)-3,6-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| 4-(4-(4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyloxy-2-hydroxy-5-(4-hydroxy-2-methoxy-3,5,6-trimethylphenyl)-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| 4-(4-(6-(((4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl)oxy)-4,4'-dihydroxy-2'-methoxy-2,3',5,5',6'-pentamethyl-(1,1'-biphenyl)-3-carbonyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
| 4-[4-(6-{[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]oxy}-4,4'-dihydroxy-2'-methoxy-2,3',5,5',6'-pentamethyl-[1,1'-biphenyl]-3-carbonyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,5,6-trimethylbenzoate |
| RefChem:189370 |
| CHEBI:203554 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.8391 | 83.91% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9476 | 94.76% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | - | 0.3155 | 31.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6646 | 66.46% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.6028 | 60.28% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.7769 | 77.69% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.6434 | 64.34% |
| CYP2C8 inhibition | + | 0.4704 | 47.04% |
| CYP inhibitory promiscuity | - | 0.6773 | 67.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6289 | 62.89% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | - | 0.8546 | 85.46% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5502 | 55.02% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9716 | 97.16% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6519 | 65.19% |
| Acute Oral Toxicity (c) | II | 0.6846 | 68.46% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | - | 0.5825 | 58.25% |
| Thyroid receptor binding | + | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.6592 | 65.92% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.6345 | 63.45% |
| Honey bee toxicity | - | 0.7834 | 78.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.49% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.76% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.12% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.69% | 99.23% |
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 | 139584943 |
| LOTUS | LTS0260669 |
| wikiData | Q77378734 |