Terrestrin D
| Internal ID | d8c2a09e-1304-46b2-b651-6c313ade77bf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H22O8/c1-16(29)35-27-23(18-7-11-20(30)12-8-18)25(33)26(34)24(19-9-13-21(31)14-10-19)28(27)36-22(32)15-17-5-3-2-4-6-17/h2-14,30-31,33-34H,15H2,1H3 |
| InChI Key | ZECONWCYCOYFLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H22O8 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) 2-phenylacetate |
| [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 2-phenylacetate |
| RefChem:188093 |
| 858134-26-6 |
| CHEBI:223952 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9423 | 94.23% |
| Caco-2 | - | 0.8026 | 80.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9193 | 91.93% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.8821 | 88.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | + | 0.7529 | 75.29% |
| P-glycoprotein substrate | - | 0.8803 | 88.03% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.5235 | 52.35% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.6500 | 65.00% |
| CYP2C8 inhibition | + | 0.8647 | 86.47% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7708 | 77.08% |
| Carcinogenicity (trinary) | Non-required | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.5560 | 55.60% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7061 | 70.61% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8840 | 88.40% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6327 | 63.27% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | + | 0.8552 | 85.52% |
| Androgen receptor binding | + | 0.8618 | 86.18% |
| Thyroid receptor binding | - | 0.5251 | 52.51% |
| Glucocorticoid receptor binding | + | 0.7176 | 71.76% |
| Aromatase binding | - | 0.5956 | 59.56% |
| PPAR gamma | + | 0.6863 | 68.63% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 98.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.12% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.08% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.02% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.93% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.66% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.17% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60201958 |
| LOTUS | LTS0232704 |
| wikiData | Q77508248 |