Allantonaphthofuran C
| Internal ID | 8f92ffe7-acf5-4b52-ae9e-ec6d169019f2 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 5-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H32O7/c1-53-46-36(28-19-10-4-11-20-28)43(51)41(49)34(26-15-6-2-7-16-26)39(46)31-25-32-40-35(27-17-8-3-9-18-27)42(50)44(52)37(29-21-12-5-13-22-29)47(40)54-45(32)38-30(31)23-14-24-33(38)48/h2-25,48-52H,1H3 |
| InChI Key | NGIHJJFCDALUCT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H32O7 |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 11.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.7713 | 77.13% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | + | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.9876 | 98.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9291 | 92.91% |
| P-glycoprotein inhibitior | + | 0.8117 | 81.17% |
| P-glycoprotein substrate | - | 0.7087 | 70.87% |
| CYP3A4 substrate | + | 0.6223 | 62.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3618 | 36.18% |
| CYP3A4 inhibition | - | 0.7443 | 74.43% |
| CYP2C9 inhibition | + | 0.8363 | 83.63% |
| CYP2C19 inhibition | + | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.8010 | 80.10% |
| CYP1A2 inhibition | + | 0.8757 | 87.57% |
| CYP2C8 inhibition | + | 0.8601 | 86.01% |
| CYP inhibitory promiscuity | + | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.6911 | 69.11% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8366 | 83.66% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5440 | 54.40% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7432 | 74.32% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.8851 | 88.51% |
| Androgen receptor binding | + | 0.8875 | 88.75% |
| Thyroid receptor binding | + | 0.6872 | 68.72% |
| Glucocorticoid receptor binding | + | 0.8221 | 82.21% |
| Aromatase binding | + | 0.6181 | 61.81% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.35% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.50% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.00% | 94.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.73% | 91.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.69% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.22% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.20% | 93.99% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 87.70% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.37% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.40% | 98.35% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.43% | 98.11% |
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 | 139589634 |
| LOTUS | LTS0213479 |
| wikiData | Q104172483 |