Thelephantin B
| Internal ID | 8ab23fa1-3bc8-4eec-904d-76ddc1c8f83a |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28O9/c1-2-3-4-5-24(35)39-29-25(18-6-12-21(32)13-7-18)28(37)30(40-31(38)20-10-16-23(34)17-11-20)26(27(29)36)19-8-14-22(33)15-9-19/h6-17,32-34,36-37H,2-5H2,1H3 |
| InChI Key | PVJPNBBVZSBLLI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H28O9 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| DTXSID701337192 |
| [4-hexanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.8988 | 89.88% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 0.7045 | 70.45% |
| OATP1B1 inhibitior | + | 0.7618 | 76.18% |
| OATP1B3 inhibitior | + | 0.8645 | 86.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8748 | 87.48% |
| P-glycoprotein inhibitior | + | 0.8478 | 84.78% |
| P-glycoprotein substrate | - | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.5128 | 51.28% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.8866 | 88.66% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6415 | 64.15% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.5405 | 54.05% |
| CYP2C8 inhibition | + | 0.9592 | 95.92% |
| CYP inhibitory promiscuity | - | 0.7270 | 72.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.6610 | 66.10% |
| Skin irritation | - | 0.7393 | 73.93% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7074 | 70.74% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5479 | 54.79% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.7288 | 72.88% |
| Estrogen receptor binding | + | 0.8552 | 85.52% |
| Androgen receptor binding | + | 0.8046 | 80.46% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | - | 0.5667 | 56.67% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.9703 | 97.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6644 | 66.44% |
| 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 | 97.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.37% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.69% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.21% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.98% | 91.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.90% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.18% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.34% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.62% | 93.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.58% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.56% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 80.63% | 93.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.25% | 85.00% |
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 | 5321928 |
| LOTUS | LTS0195496 |
| wikiData | Q75058419 |