4-Deacylwallifoliol
| Internal ID | 4c1d88c4-321c-4bd5-916a-1f6ec5a507b5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,9,11,14-tetrahydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O9/c1-13-15(28)11-25-18(13)27(33,22(31)36-23(25,2)3)24(4)16(29)10-17-26(32,12-34-17)19(24)20(25)35-21(30)14-8-6-5-7-9-14/h5-9,15-17,19-20,28-29,32-33H,10-12H2,1-4H3/t15-,16-,17+,19-,20-,24+,25-,26-,27-/m0/s1 |
| InChI Key | BRXGDKXKUBKWTF-ZRBCRMGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL1163904 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.7360 | 73.60% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5947 | 59.47% |
| P-glycoprotein inhibitior | - | 0.4606 | 46.06% |
| P-glycoprotein substrate | + | 0.5942 | 59.42% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8369 | 83.69% |
| CYP3A4 inhibition | - | 0.7806 | 78.06% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | + | 0.7816 | 78.16% |
| CYP inhibitory promiscuity | - | 0.8711 | 87.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8077 | 80.77% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4798 | 47.98% |
| Acute Oral Toxicity (c) | III | 0.5017 | 50.17% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | - | 0.4916 | 49.16% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.31% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.47% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.42% | 83.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.24% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.81% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.47% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.04% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 84.44% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.17% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.18% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.15% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.15% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46849332 |
| LOTUS | LTS0203737 |
| wikiData | Q104945065 |