4b-Methyl-5,6,7,8-tetrahydro1 phenanthrenone
| Internal ID | b90a1998-b8d6-4865-b194-d81e3e10ad3a |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 4b-methyl-5,6,7,8-tetrahydrophenanthren-1-one |
| SMILES (Canonical) | CC12CCCCC1=CC=C3C2=CC=CC3=O |
| SMILES (Isomeric) | CC12CCCCC1=CC=C3C2=CC=CC3=O |
| InChI | InChI=1S/C15H16O/c1-15-10-3-2-5-11(15)8-9-12-13(15)6-4-7-14(12)16/h4,6-9H,2-3,5,10H2,1H3 |
| InChI Key | AHCCSFZXRLQQHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9564 | 95.64% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4232 | 42.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9772 | 97.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein substrate | - | 0.8942 | 89.42% |
| CYP3A4 substrate | + | 0.5174 | 51.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.8990 | 89.90% |
| CYP2C9 inhibition | - | 0.7563 | 75.63% |
| CYP2C19 inhibition | - | 0.6124 | 61.24% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.7167 | 71.67% |
| CYP2C8 inhibition | - | 0.9242 | 92.42% |
| CYP inhibitory promiscuity | - | 0.7074 | 70.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4252 | 42.52% |
| Eye corrosion | - | 0.9434 | 94.34% |
| Eye irritation | + | 0.6795 | 67.95% |
| Skin irritation | - | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6890 | 68.90% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6646 | 66.46% |
| skin sensitisation | + | 0.8091 | 80.91% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6176 | 61.76% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | - | 0.7030 | 70.30% |
| Androgen receptor binding | - | 0.5119 | 51.19% |
| Thyroid receptor binding | - | 0.7027 | 70.27% |
| Glucocorticoid receptor binding | - | 0.7997 | 79.97% |
| Aromatase binding | - | 0.5188 | 51.88% |
| PPAR gamma | - | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.16% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.82% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.49% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.64% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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 | 101839190 |
| LOTUS | LTS0244317 |
| wikiData | Q103816106 |