10,13-dimethyl-17-[1-[2-(2-methylpropyl)cyclopropyl]ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 7cd63c48-8c73-4001-9c3a-17a99fda41cd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-[2-(2-methylpropyl)cyclopropyl]ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CC1CC1C(C)C2CCC3C2(CCC4C3=CC=C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC(C)CC1CC1C(C)C2CCC3C2(CCC4C3=CC=C5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C28H44O/c1-17(2)14-19-15-23(19)18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6-7,17-19,21,23-26,29H,8-16H2,1-5H3 |
| InChI Key | WKCGCGRGKHBRNB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-[2-(2-methylpropyl)cyclopropyl]ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9ce58300-8565-11ee-94f8-057a040865c9.jpg "2D Structure of 10,13-dimethyl-17-[1-[2-(2-methylpropyl)cyclopropyl]ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6863 | 68.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3273 | 32.73% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8629 | 86.29% |
| P-glycoprotein inhibitior | - | 0.5353 | 53.53% |
| P-glycoprotein substrate | + | 0.6413 | 64.13% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8643 | 86.43% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.8969 | 89.69% |
| CYP2C8 inhibition | - | 0.6283 | 62.83% |
| CYP inhibitory promiscuity | - | 0.6403 | 64.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9675 | 96.75% |
| Skin irritation | + | 0.5482 | 54.82% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7480 | 74.80% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6235 | 62.35% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | I | 0.4764 | 47.64% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.7519 | 75.19% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | - | 0.5406 | 54.06% |
| PPAR gamma | - | 0.4845 | 48.45% |
| Honey bee toxicity | - | 0.8516 | 85.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 97.80% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.07% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.93% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.31% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.29% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.26% | 85.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.75% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.60% | 85.31% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.83% | 97.56% |
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 | 74051312 |
| LOTUS | LTS0169963 |
| wikiData | Q105307201 |