(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-5,6-dihydrophenanthrene-2,9-dione
| Internal ID | b6661cfa-bf74-4a79-adf8-6c2a22f80a3e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-5,6-dihydrophenanthrene-2,9-dione |
| SMILES (Canonical) | CC1(C(=O)C=CC2(C1=C(C(=O)C3=CC(CCC32O)(C)C=C)O)C)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2(C(=C1)C(=O)C(=C3[C@@]2(C=CC(=O)C3(C)C)C)O)O)C=C |
| InChI | InChI=1S/C20H24O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6-8,11,23-24H,1,9-10H2,2-5H3/t18-,19-,20+/m0/s1 |
| InChI Key | SRDUJXZBMCRZKJ-SLFFLAALSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6230 | 62.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7413 | 74.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.8337 | 83.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5760 | 57.60% |
| P-glycoprotein inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein substrate | - | 0.7959 | 79.59% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.6853 | 68.53% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | - | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8403 | 84.03% |
| Skin irritation | + | 0.5331 | 53.31% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.5907 | 59.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6247 | 62.47% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5339 | 53.39% |
| skin sensitisation | - | 0.5485 | 54.85% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | I | 0.4319 | 43.19% |
| Estrogen receptor binding | + | 0.5604 | 56.04% |
| Androgen receptor binding | + | 0.6294 | 62.94% |
| Thyroid receptor binding | + | 0.7187 | 71.87% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.6619 | 66.19% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 96.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.27% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.03% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.43% | 83.57% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.10% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.39% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684069 |
| LOTUS | LTS0172939 |
| wikiData | Q105258971 |