3-Methylbenzo[c]phenanthrene
| Internal ID | 93b691c8-856f-4e8c-9835-0dc07c64f04a |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3-methylbenzo[c]phenanthrene |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C3=C(C=CC4=CC=CC=C43)C=C2 |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C3=C(C=CC4=CC=CC=C43)C=C2 |
| InChI | InChI=1S/C19H14/c1-13-6-11-18-16(12-13)10-9-15-8-7-14-4-2-3-5-17(14)19(15)18/h2-12H,1H3 |
| InChI Key | HFBPJADWYSMWGU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14 |
| Molecular Weight | 242.30 g/mol |
| Exact Mass | 242.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 3-Methylbenzo(c)phenanthrene |
| RefChem:504142 |
| 2381-19-3 |
| 3-Methyl-3,4-benzophenanthrene |
| 7-Methyl-3:4-benzophenanthrene |
| 7-Methyl-3,4-benzphenanthrene |
| Benzo[c]phenanthrene, 3-methyl- |
| QK9NBX92AZ |
| BENZO(c)PHENANTHRENE, 3-METHYL- |
| NSC-97698 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 3-Methylbenzo[c]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/07/3-methylbenzocphenanthrene.jpg "2D Structure of 3-Methylbenzo[c]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9455 | 94.55% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.8258 | 82.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | - | 0.8264 | 82.64% |
| P-glycoprotein substrate | - | 0.9630 | 96.30% |
| CYP3A4 substrate | - | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.8375 | 83.75% |
| CYP2D6 substrate | - | 0.6845 | 68.45% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.7333 | 73.33% |
| CYP2C8 inhibition | - | 0.7213 | 72.13% |
| CYP inhibitory promiscuity | - | 0.5448 | 54.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Warning | 0.4452 | 44.52% |
| Eye corrosion | + | 0.6220 | 62.20% |
| Eye irritation | + | 0.9179 | 91.79% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | - | 0.8430 | 84.30% |
| Ames mutagenesis | + | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4247 | 42.47% |
| Micronuclear | - | 0.6619 | 66.19% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | + | 0.9211 | 92.11% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6890 | 68.90% |
| Acute Oral Toxicity (c) | III | 0.7963 | 79.63% |
| Estrogen receptor binding | + | 0.9542 | 95.42% |
| Androgen receptor binding | + | 0.9568 | 95.68% |
| Thyroid receptor binding | + | 0.7837 | 78.37% |
| Glucocorticoid receptor binding | + | 0.8878 | 88.78% |
| Aromatase binding | + | 0.8260 | 82.60% |
| PPAR gamma | + | 0.7170 | 71.70% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.9700 | 97.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.64% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.51% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.38% | 98.95% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 83.91% | 89.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.96% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.85% | 93.65% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.79% | 94.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.52% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.24% | 98.75% |
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