12-Acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
| Internal ID | 5b71f79e-c337-41e5-ae29-efbf9dff783a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(C(CC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(C(CC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)OC(=O)C)C |
| InChI | InChI=1S/C32H50O5/c1-18(2)19(3)9-10-20(4)23-12-13-24-22-11-14-26-30(6,16-15-27(34)32(26,8)29(35)36)25(22)17-28(31(23,24)7)37-21(5)33/h18,20,23-24,26-28,34H,3,9-17H2,1-2,4-8H3,(H,35,36) |
| InChI Key | QFMUTNVATFFBJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 12-Acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d722ff60-8623-11ee-89c1-c1059d796679.jpg "2D Structure of 12-Acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.8063 | 80.63% |
| OATP1B3 inhibitior | - | 0.5755 | 57.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | + | 0.6724 | 67.24% |
| P-glycoprotein substrate | - | 0.5310 | 53.10% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7217 | 72.17% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8806 | 88.06% |
| CYP2C8 inhibition | + | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.8436 | 84.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | + | 0.6244 | 62.44% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7001 | 70.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | I | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.7114 | 71.14% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | + | 0.7905 | 79.05% |
| Aromatase binding | + | 0.6935 | 69.35% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| 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 | 98.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.99% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.29% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.34% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.63% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.69% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.64% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.17% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.37% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.30% | 82.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.26% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.59% | 93.56% |
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 | 163065066 |
| LOTUS | LTS0157936 |
| wikiData | Q104195767 |