7-ethenyl-4b,10-dihydroxy-1,4a,7-trimethyl-9-oxo-5,6-dihydro-2H-phenanthrene-1-carboxylic acid
| Internal ID | 18f911a8-7c4c-4cca-b09c-dd9b5f36d987 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 7-ethenyl-4b,10-dihydroxy-1,4a,7-trimethyl-9-oxo-5,6-dihydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(=C1)C(=O)C(=C3C2(C=CCC3(C)C(=O)O)C)O)O)C=C |
| SMILES (Isomeric) | CC1(CCC2(C(=C1)C(=O)C(=C3C2(C=CCC3(C)C(=O)O)C)O)O)C=C |
| InChI | InChI=1S/C20H24O5/c1-5-17(2)9-10-20(25)12(11-17)13(21)14(22)15-18(3,16(23)24)7-6-8-19(15,20)4/h5-6,8,11,22,25H,1,7,9-10H2,2-4H3,(H,23,24) |
| InChI Key | WIEULLALQDWNTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.5226 | 52.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | - | 0.2541 | 25.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6092 | 60.92% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8882 | 88.82% |
| P-glycoprotein substrate | - | 0.7476 | 74.76% |
| CYP3A4 substrate | + | 0.5752 | 57.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.7518 | 75.18% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.7264 | 72.64% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7636 | 76.36% |
| Skin irritation | + | 0.6555 | 65.55% |
| Skin corrosion | - | 0.8836 | 88.36% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6455 | 64.55% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5372 | 53.72% |
| skin sensitisation | - | 0.6868 | 68.68% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7242 | 72.42% |
| Acute Oral Toxicity (c) | III | 0.4396 | 43.96% |
| Estrogen receptor binding | - | 0.4817 | 48.17% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | + | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6584 | 65.84% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.8803 | 88.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.61% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.39% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.77% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162932470 |
| LOTUS | LTS0177500 |
| wikiData | Q105252104 |