methyl (4S,4aR,4bS,8aS,10aR)-4-acetyloxy-4b,8,8,10a-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthrene-2-carboxylate
| Internal ID | c36fb290-008d-4cf0-9a07-cfbcf30b7257 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl (4S,4aR,4bS,8aS,10aR)-4-acetyloxy-4b,8,8,10a-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthrene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-13(23)27-15-12-14(19(25)26-6)18(24)22(5)11-8-16-20(2,3)9-7-10-21(16,4)17(15)22/h12,15-17H,7-11H2,1-6H3/t15-,16-,17+,21-,22+/m0/s1 |
| InChI Key | CAVAWZWOSWUNGH-DPFDKDPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8065 | 80.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | - | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.7235 | 72.35% |
| CYP2C19 inhibition | - | 0.7800 | 78.00% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.7263 | 72.63% |
| CYP2C8 inhibition | - | 0.5806 | 58.06% |
| CYP inhibitory promiscuity | - | 0.8627 | 86.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8763 | 87.63% |
| Carcinogenicity (trinary) | Non-required | 0.6038 | 60.38% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.6058 | 60.58% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.7709 | 77.09% |
| skin sensitisation | - | 0.6153 | 61.53% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6364 | 63.64% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | + | 0.6971 | 69.71% |
| Androgen receptor binding | - | 0.5135 | 51.35% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.8645 | 86.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.81% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.53% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.19% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.76% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.08% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.36% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15346712 |
| LOTUS | LTS0115867 |
| wikiData | Q104951969 |