(Phenanthren-1-YL)methanol
| Internal ID | 690831eb-2f4a-4fae-a54b-5ed7536902b1 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | phenanthren-1-ylmethanol |
| SMILES (Canonical) | C1=CC=C2C(=C1)C=CC3=C(C=CC=C32)CO |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C=CC3=C(C=CC=C32)CO |
| InChI | InChI=1S/C15H12O/c16-10-12-5-3-7-15-13-6-2-1-4-11(13)8-9-14(12)15/h1-9,16H,10H2 |
| InChI Key | XXDNQIGMWSPXAO-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H12O |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (Hydroxymethyl)phenanthrene |
| 51057-65-9 |
| SCHEMBL129025 |
| DTXSID30604732 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8258 | 82.58% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6759 | 67.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9567 | 95.67% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5611 | 56.11% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.9594 | 95.94% |
| CYP3A4 substrate | - | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3910 | 39.10% |
| CYP3A4 inhibition | - | 0.9476 | 94.76% |
| CYP2C9 inhibition | - | 0.8151 | 81.51% |
| CYP2C19 inhibition | + | 0.6657 | 66.57% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | + | 0.9522 | 95.22% |
| CYP2C8 inhibition | - | 0.8340 | 83.40% |
| CYP inhibitory promiscuity | - | 0.5714 | 57.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.7098 | 70.98% |
| Eye irritation | + | 0.9269 | 92.69% |
| Skin irritation | + | 0.6585 | 65.85% |
| Skin corrosion | - | 0.8812 | 88.12% |
| Ames mutagenesis | + | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7106 | 71.06% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | + | 0.6375 | 63.75% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.7789 | 77.89% |
| Estrogen receptor binding | + | 0.9463 | 94.63% |
| Androgen receptor binding | + | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.6925 | 69.25% |
| Aromatase binding | + | 0.8420 | 84.20% |
| PPAR gamma | + | 0.9180 | 91.80% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8544 | 85.44% |
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 | 96.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.44% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 20293786 |
| LOTUS | LTS0018472 |
| wikiData | Q82502755 |