Thelephantin C
| Internal ID | 4f06f164-8a4f-41b0-a0a8-cab555fe1127 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O9/c1-17(2)18(3)16-25(36)40-30-26(19-4-10-22(33)11-5-19)29(38)31(41-32(39)21-8-14-24(35)15-9-21)27(28(30)37)20-6-12-23(34)13-7-20/h4-15,17-18,33-35,37-38H,16H2,1-3H3 |
| InChI Key | IXNCXNGAGCSAMG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H30O9 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| DTXSID401337193 |
| [4-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate |
| (4-(3,4-dimethylpentanoyloxy)-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 4-hydroxybenzoate |
| RefChem:189151 |
| DTXCID201767560 |
| 524011-16-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9023 | 90.23% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | - | 0.4041 | 40.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein substrate | - | 0.8354 | 83.54% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9408 | 94.08% |
| CYP2C9 inhibition | + | 0.5135 | 51.35% |
| CYP2C19 inhibition | - | 0.7244 | 72.44% |
| CYP2D6 inhibition | - | 0.7738 | 77.38% |
| CYP1A2 inhibition | + | 0.5516 | 55.16% |
| CYP2C8 inhibition | + | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.8140 | 81.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7365 | 73.65% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8159 | 81.59% |
| Skin irritation | - | 0.9016 | 90.16% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4269 | 42.69% |
| Micronuclear | - | 0.5758 | 57.58% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.7049 | 70.49% |
| Estrogen receptor binding | + | 0.7720 | 77.20% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| 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 | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.78% | 95.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.70% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.22% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.99% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.39% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.44% | 91.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.34% | 98.35% |
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 | 5321929 |
| LOTUS | LTS0030569 |
| wikiData | Q77495990 |