Asperphenalenone A
| Internal ID | a935625a-44ca-4356-8ab7-02ec5d3843f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S)-2,4,6,9-tetrahydroxy-2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-5,7-dimethylphenalene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O7/c1-20(2)10-7-14-25(19-36)15-9-13-21(3)11-8-12-22(4)16-17-35(42)33(40)28-26(37)18-23(5)27-29(28)30(34(35)41)32(39)24(6)31(27)38/h10-11,15-16,18,36-39,42H,7-9,12-14,17,19H2,1-6H3/b21-11+,22-16+,25-15-/t35-/m0/s1 |
| InChI Key | CSQKRBFZSGLNBY-KGRLNHTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O7 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| CHEMBL4171539 |
| (2S)-2,4,6,9-tetrahydroxy-2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethyl-hexadeca-2,6,10,14-tetraenyl]-5,7-dimethyl-phenalene-1,3-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | + | 0.6106 | 61.06% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.8186 | 81.86% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6628 | 66.28% |
| BSEP inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | - | 0.6421 | 64.21% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.5384 | 53.84% |
| CYP2C9 inhibition | - | 0.6254 | 62.54% |
| CYP2C19 inhibition | - | 0.6867 | 68.67% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | + | 0.5574 | 55.74% |
| CYP2C8 inhibition | + | 0.4640 | 46.40% |
| CYP inhibitory promiscuity | - | 0.8047 | 80.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7406 | 74.06% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.6698 | 66.98% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7570 | 75.70% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7281 | 72.81% |
| Estrogen receptor binding | + | 0.7284 | 72.84% |
| Androgen receptor binding | + | 0.6781 | 67.81% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.7164 | 71.64% |
| PPAR gamma | + | 0.6035 | 60.35% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.95% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.01% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.75% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.07% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.15% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.07% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.92% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.54% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.47% | 99.15% |
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 | 134816135 |
| LOTUS | LTS0269471 |
| wikiData | Q104969501 |