Thelephantin L
| Internal ID | 540916ae-2d08-4f45-bac8-dfacc8b9173e |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2-acetyloxy-4,5-dibenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H28O10/c1-25(42)48-35-33(26-17-21-31(43)22-18-26)37(50-40(46)29-13-7-3-8-14-29)38(51-41(47)30-15-9-4-10-16-30)34(27-19-23-32(44)24-20-27)36(35)49-39(45)28-11-5-2-6-12-28/h2-24,43-44H,1H3 |
| InChI Key | CJSKRRAILHZROT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C41H28O10 |
| Molecular Weight | 680.70 g/mol |
| Exact Mass | 680.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 8.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| [2-acetyloxy-4,5-dibenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| (2-acetyloxy-4,5-dibenzoyloxy-3,6-bis(4-hydroxyphenyl)phenyl) benzoate |
| 3-(Acetyloxy)-5,6-bis(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-(1,1'-biphenyl)-2-yl benzoic acid |
| 3-(Acetyloxy)-5,6-bis(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl benzoic acid |
| RefChem:189157 |
| CHEMBL5183699 |
| CHEBI:204057 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.7892 | 78.92% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9300 | 93.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | + | 0.8069 | 80.69% |
| P-glycoprotein substrate | - | 0.9413 | 94.13% |
| CYP3A4 substrate | - | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.7352 | 73.52% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.9743 | 97.43% |
| CYP2C9 inhibition | + | 0.7048 | 70.48% |
| CYP2C19 inhibition | - | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.7561 | 75.61% |
| CYP2C8 inhibition | + | 0.8158 | 81.58% |
| CYP inhibitory promiscuity | - | 0.7625 | 76.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7308 | 73.08% |
| Carcinogenicity (trinary) | Non-required | 0.6054 | 60.54% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5883 | 58.83% |
| Skin irritation | - | 0.6801 | 68.01% |
| Skin corrosion | - | 0.9055 | 90.55% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4108 | 41.08% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5822 | 58.22% |
| skin sensitisation | - | 0.9174 | 91.74% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.7826 | 78.26% |
| Androgen receptor binding | + | 0.9043 | 90.43% |
| Thyroid receptor binding | - | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.5991 | 59.91% |
| Aromatase binding | - | 0.7678 | 76.78% |
| PPAR gamma | + | 0.5707 | 57.07% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 96.96% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.32% | 94.62% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.14% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.69% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.52% | 95.64% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 86.44% | 88.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.96% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.04% | 94.73% |
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 | 21577384 |
| LOTUS | LTS0000189 |
| wikiData | Q77383385 |