(25S)-24-Methylene-26-hydroxy-5alpha-cycloartan-3-one
| Internal ID | f11e028d-4161-473a-b8e8-08d0bd89ccdd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,8R,11S,12S,15R,16R)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | CC(CCC(=C)C(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)[C@H](C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22-,23-,24+,25+,28-,29+,30-,31+/m1/s1 |
| InChI Key | OKILVWSNJYSCMZ-IGIKESJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 7.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.5546 | 55.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6018 | 60.18% |
| OATP2B1 inhibitior | - | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9067 | 90.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6158 | 61.58% |
| BSEP inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein inhibitior | - | 0.5395 | 53.95% |
| P-glycoprotein substrate | - | 0.6985 | 69.85% |
| CYP3A4 substrate | + | 0.6257 | 62.57% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.7988 | 79.88% |
| CYP3A4 inhibition | - | 0.8946 | 89.46% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.7687 | 76.87% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.7569 | 75.69% |
| CYP2C8 inhibition | - | 0.6436 | 64.36% |
| CYP inhibitory promiscuity | - | 0.7314 | 73.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | - | 0.5624 | 56.24% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3791 | 37.91% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.8321 | 83.21% |
| skin sensitisation | - | 0.6405 | 64.05% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7982 | 79.82% |
| Acute Oral Toxicity (c) | III | 0.8073 | 80.73% |
| Estrogen receptor binding | + | 0.7165 | 71.65% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.7879 | 78.79% |
| Aromatase binding | + | 0.7241 | 72.41% |
| PPAR gamma | + | 0.6334 | 63.34% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.84% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.60% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.24% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.65% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.93% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.37% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.26% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.41% | 90.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.71% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.40% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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