4-hydroxy-3-[(Z)-3-methylbut-1-enyl]naphthalene-1,2-dione
| Internal ID | ef1e53e6-0573-420b-bb8f-69040afa720a |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4-hydroxy-3-[(Z)-3-methylbut-1-enyl]naphthalene-1,2-dione |
| SMILES (Canonical) | CC(C)C=CC1=C(C2=CC=CC=C2C(=O)C1=O)O |
| SMILES (Isomeric) | CC(C)/C=C\C1=C(C2=CC=CC=C2C(=O)C1=O)O |
| InChI | InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7- |
| InChI Key | WRHNDZLGEDCHHD-FPLPWBNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O3 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-3-[(Z)-3-methylbut-1-enyl]naphthalene-1,2-dione](https://plantaedb.com/storage/docs/compounds/2023/07/4-hydroxy-3-z-3-methylbut-1-enylnaphthalene-12-dione.jpg "2D Structure of 4-hydroxy-3-[(Z)-3-methylbut-1-enyl]naphthalene-1,2-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8171 | 81.71% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8782 | 87.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7405 | 74.05% |
| P-glycoprotein inhibitior | - | 0.7987 | 79.87% |
| P-glycoprotein substrate | - | 0.9437 | 94.37% |
| CYP3A4 substrate | - | 0.6214 | 62.14% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.8492 | 84.92% |
| CYP2C9 inhibition | + | 0.9262 | 92.62% |
| CYP2C19 inhibition | + | 0.5786 | 57.86% |
| CYP2D6 inhibition | - | 0.5741 | 57.41% |
| CYP1A2 inhibition | + | 0.9148 | 91.48% |
| CYP2C8 inhibition | - | 0.9356 | 93.56% |
| CYP inhibitory promiscuity | + | 0.6982 | 69.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8971 | 89.71% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | + | 0.9608 | 96.08% |
| Skin irritation | + | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8318 | 83.18% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7250 | 72.50% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8128 | 81.28% |
| Acute Oral Toxicity (c) | III | 0.4618 | 46.18% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7204 | 72.04% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.6212 | 62.12% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.89% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.53% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.72% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.71% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |