10,13-Dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 25a15b21-69d4-4f07-af78-2d7037a983a7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,18-20,22-25H,7,9-17H2,1-5H3 |
| InChI Key | UPYVDXJUKQUZDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0df5b160-85bc-11ee-a18f-d3a3f1c82fb3.jpg "2D Structure of 10,13-Dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5610 | 56.10% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4873 | 48.73% |
| OATP2B1 inhibitior | - | 0.7328 | 73.28% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7554 | 75.54% |
| P-glycoprotein inhibitior | + | 0.6408 | 64.08% |
| P-glycoprotein substrate | - | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8923 | 89.23% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.9717 | 97.17% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.7726 | 77.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6041 | 60.41% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | + | 0.5906 | 59.06% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5299 | 52.99% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5012 | 50.12% |
| skin sensitisation | + | 0.8812 | 88.12% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8833 | 88.33% |
| Acute Oral Toxicity (c) | III | 0.7586 | 75.86% |
| Estrogen receptor binding | + | 0.8766 | 87.66% |
| Androgen receptor binding | + | 0.7817 | 78.17% |
| Thyroid receptor binding | + | 0.6900 | 69.00% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.7327 | 73.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 94.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.08% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 90.49% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.30% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.72% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.28% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.25% | 96.43% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.57% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.59% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.47% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.44% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.12% | 98.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.16% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.35% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.40% | 93.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.19% | 95.71% |
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 | 85827263 |
| LOTUS | LTS0270126 |
| wikiData | Q105277086 |