Acetylpenasterol
| Internal ID | 179e7c78-96a8-42a1-807b-c5b776d7c5ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14S,17R)-3-acetyloxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C(=O)O |
| InChI | InChI=1S/C32H50O4/c1-20(2)10-9-11-21(3)23-15-19-32(28(34)35)25-12-13-26-29(5,6)27(36-22(4)33)16-17-30(26,7)24(25)14-18-31(23,32)8/h10,21,23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t21-,23-,26+,27+,30-,31-,32+/m1/s1 |
| InChI Key | OKLAKFASQGMWRS-RDXQEYJHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 8.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL477536 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6086 | 60.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | - | 0.6165 | 61.65% |
| OATP1B3 inhibitior | - | 0.6839 | 68.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9736 | 97.36% |
| P-glycoprotein inhibitior | + | 0.7020 | 70.20% |
| P-glycoprotein substrate | - | 0.7347 | 73.47% |
| CYP3A4 substrate | + | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | - | 0.5613 | 56.13% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3620 | 36.20% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | - | 0.7139 | 71.39% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5219 | 52.19% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.8239 | 82.39% |
| Aromatase binding | + | 0.7917 | 79.17% |
| PPAR gamma | + | 0.6603 | 66.03% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.60% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.69% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.51% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.96% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.27% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.87% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.74% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.89% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.86% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.74% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
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 | 44584702 |
| LOTUS | LTS0019778 |
| wikiData | Q105193620 |