Aspergiolide D
| Internal ID | 52ffaaaa-35a5-4565-a1bc-389f5e60fb83 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 2,6',8',12-tetrahydroxy-14-methoxy-3',4-dimethylspiro[6-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaene-10,2'-naphthalene]-1',7,9,19-tetrone |
| SMILES (Canonical) | CC1=CC(=C2C3=C1OC(=O)C4=C3C5=C(C(=CC(=C5C2=O)OC)O)C6(C4=O)C(=CC7=C(C6=O)C(=CC(=C7)O)O)C)O |
| SMILES (Isomeric) | CC1=CC(=C2C3=C1OC(=O)C4=C3C5=C(C(=CC(=C5C2=O)OC)O)C6(C4=O)C(=CC7=C(C6=O)C(=CC(=C7)O)O)C)O |
| InChI | InChI=1S/C30H18O10/c1-9-4-13(32)18-22-20-21-19(25(18)35)16(39-3)8-15(34)24(21)30(28(37)23(20)29(38)40-26(9)22)10(2)5-11-6-12(31)7-14(33)17(11)27(30)36/h4-8,31-34H,1-3H3 |
| InChI Key | NWYKACHSINRRPF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H18O10 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9577 | 95.77% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6588 | 65.88% |
| OATP2B1 inhibitior | - | 0.5651 | 56.51% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.8977 | 89.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6596 | 65.96% |
| P-glycoprotein inhibitior | + | 0.5899 | 58.99% |
| P-glycoprotein substrate | - | 0.6033 | 60.33% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | + | 0.6247 | 62.47% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6886 | 68.86% |
| CYP2C9 inhibition | - | 0.6997 | 69.97% |
| CYP2C19 inhibition | - | 0.6156 | 61.56% |
| CYP2D6 inhibition | - | 0.8757 | 87.57% |
| CYP1A2 inhibition | - | 0.5803 | 58.03% |
| CYP2C8 inhibition | + | 0.6878 | 68.78% |
| CYP inhibitory promiscuity | + | 0.6011 | 60.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4775 | 47.75% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.7274 | 72.74% |
| Skin irritation | - | 0.7272 | 72.72% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6766 | 67.66% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.8504 | 85.04% |
| Androgen receptor binding | + | 0.6823 | 68.23% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6963 | 69.63% |
| Aromatase binding | + | 0.5260 | 52.60% |
| PPAR gamma | + | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.6450 | 64.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 98.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.33% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.14% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.13% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 89.52% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.23% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.32% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.05% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.83% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.66% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.52% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.81% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.33% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.58% | 96.90% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.54% | 92.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.15% | 93.99% |
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 | 52952452 |
| LOTUS | LTS0041121 |
| wikiData | Q77569291 |