CID 124116265
| Internal ID | 31e67940-7f7f-4d4a-a89c-4d59e38c8d43 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 2,18-dihydroxy-7-methoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15NO4/c1-10-8-11-6-7-14(22)18-16(11)13(9-10)21-19(23)17-12(20(18,21)24)4-3-5-15(17)25-2/h3-9,22,24H,1-2H3 |
| InChI Key | VBLJUKUPIJHPTF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H15NO4 |
| Molecular Weight | 333.30 g/mol |
| Exact Mass | 333.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9040 | 90.40% |
| Caco-2 | + | 0.7754 | 77.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5908 | 59.08% |
| P-glycoprotein inhibitior | + | 0.5789 | 57.89% |
| P-glycoprotein substrate | - | 0.7728 | 77.28% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.6675 | 66.75% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.6784 | 67.84% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | + | 0.6436 | 64.36% |
| CYP2C8 inhibition | - | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | + | 0.6068 | 60.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4599 | 45.99% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | + | 0.6759 | 67.59% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6458 | 64.58% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5070 | 50.70% |
| skin sensitisation | - | 0.9229 | 92.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6590 | 65.90% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.9447 | 94.47% |
| Androgen receptor binding | + | 0.7493 | 74.93% |
| Thyroid receptor binding | + | 0.7652 | 76.52% |
| Glucocorticoid receptor binding | + | 0.8661 | 86.61% |
| Aromatase binding | + | 0.7507 | 75.07% |
| PPAR gamma | + | 0.7798 | 77.98% |
| Honey bee toxicity | - | 0.9399 | 93.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.54% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.30% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.36% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.36% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.58% | 99.23% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.48% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.18% | 80.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.10% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.32% | 95.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.21% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.49% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.08% | 93.65% |
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 | 124116265 |
| LOTUS | LTS0247717 |
| wikiData | Q105283339 |