[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 93a3f108-4997-4a3d-84f2-bfb882012423 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h15,19-21,23-27H,8-14,16-18H2,1-7H3/t20-,21+,23-,24-,25-,26+,27-,29-,30+/m0/s1 |
| InChI Key | ZLILDNLHVMTMDV-RAMCZJQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/176dc180-80fb-11ee-81f8-6111da0933b7.jpg "2D Structure of [(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8442 | 84.42% |
| P-glycoprotein inhibitior | + | 0.6769 | 67.69% |
| P-glycoprotein substrate | - | 0.6117 | 61.17% |
| CYP3A4 substrate | + | 0.7078 | 70.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | + | 0.6666 | 66.66% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.6139 | 61.39% |
| CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4964 | 49.64% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5021 | 50.21% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4739 | 47.39% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.8142 | 81.42% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.7492 | 74.92% |
| Aromatase binding | - | 0.4939 | 49.39% |
| PPAR gamma | + | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.42% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.08% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.49% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.16% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.83% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.02% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.55% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.41% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.17% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.03% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
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 | 163057263 |
| LOTUS | LTS0029706 |
| wikiData | Q105378907 |