Penijanthinone B
| Internal ID | 54655035-7a10-44d6-b740-3f2b65998665 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | [(1S,3S)-1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl] (E,4S)-2,4-dimethyldec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O6/c1-7-8-9-10-12-17(2)15-19(4)26(32)35-29(6)25(31)24-20-14-11-13-18(3)23(20)22(30)16-21(24)28(5,34)27(29)33/h11,13-17,30,34H,7-10,12H2,1-6H3/b19-15+/t17-,28-,29-/m0/s1 |
| InChI Key | HCFKALFLCWRAPK-SHUGVKLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O6 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL4528532 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7991 | 79.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.8474 | 84.74% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | + | 0.8013 | 80.13% |
| P-glycoprotein substrate | + | 0.6103 | 61.03% |
| CYP3A4 substrate | + | 0.6982 | 69.82% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.8232 | 82.32% |
| CYP2C9 inhibition | - | 0.6990 | 69.90% |
| CYP2C19 inhibition | - | 0.6217 | 62.17% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | + | 0.5142 | 51.42% |
| CYP2C8 inhibition | + | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | - | 0.6512 | 65.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4449 | 44.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7956 | 79.56% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.5083 | 50.83% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.6472 | 64.72% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.7781 | 77.81% |
| PPAR gamma | + | 0.7094 | 70.94% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6722 | 67.22% |
| 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 | 99.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.31% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.34% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.03% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.17% | 94.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.39% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.33% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.52% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.54% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.38% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.92% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.39% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.77% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.91% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.44% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720779 |
| LOTUS | LTS0030739 |
| wikiData | Q105025666 |