Allantonaphthofuran B
| Internal ID | 9456b433-791c-47c4-8b7e-6cec8bfe6f4f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 4-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzofuran-1,8,9-triol |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1C2=C3C=CC4=C(C3=C(C=C2)O)OC5=C(C(=C(C(=C45)C6=CC=CC=C6)O)O)C7=CC=CC=C7)C8=CC=CC=C8)O)O)C9=CC=CC=C9 |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1C2=C3C=CC4=C(C3=C(C=C2)O)OC5=C(C(=C(C(=C45)C6=CC=CC=C6)O)O)C7=CC=CC=C7)C8=CC=CC=C8)O)O)C9=CC=CC=C9 |
| InChI | InChI=1S/C47H32O7/c1-53-46-36(28-18-10-4-11-19-28)43(51)41(49)34(26-14-6-2-7-15-26)39(46)31-24-25-33(48)38-30(31)22-23-32-40-35(27-16-8-3-9-17-27)42(50)44(52)37(47(40)54-45(32)38)29-20-12-5-13-21-29/h2-25,48-52H,1H3 |
| InChI Key | UNLYIMWGYPZNIV-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| RefChem:110749 |
| CHEBI:206001 |
| 4-(4,5-dihydroxy-2-methoxy-3,6-diphenylphenyl)-7,10-diphenylnaphtho[1,2-b][1]benzouran-1,8,9-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8291 | 82.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | + | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9876 | 98.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9471 | 94.71% |
| P-glycoprotein inhibitior | + | 0.7929 | 79.29% |
| P-glycoprotein substrate | - | 0.7234 | 72.34% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| 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 | + | 0.8474 | 84.74% |
| CYP inhibitory promiscuity | + | 0.8686 | 86.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.7154 | 71.54% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8108 | 81.08% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5690 | 56.90% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.9051 | 90.51% |
| Androgen receptor binding | + | 0.9096 | 90.96% |
| Thyroid receptor binding | + | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | + | 0.8479 | 84.79% |
| Aromatase binding | + | 0.6180 | 61.80% |
| PPAR gamma | + | 0.8136 | 81.36% |
| Honey bee toxicity | - | 0.8885 | 88.85% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 | 99.21% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.56% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.42% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.84% | 98.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.80% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.12% | 94.08% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.44% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.61% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.15% | 91.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.05% | 93.31% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.70% | 94.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.23% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.10% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589633 |
| LOTUS | LTS0094504 |
| wikiData | Q104198406 |