4,10,13-trimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ce476fc4-3375-4556-bfdb-742cbd4aabe6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 4,10,13-trimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-17(2)18(3)22-16-23(22)19(4)24-10-11-26-21-8-9-25-20(5)28(31)13-15-30(25,7)27(21)12-14-29(24,26)6/h17-28,31H,8-16H2,1-7H3 |
| InChI Key | VIFDEEMUSKCPJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,10,13-trimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/afa79ac0-8655-11ee-b46e-b35d8a78f4b7.jpg "2D Structure of 4,10,13-trimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5936 | 59.36% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 0.5859 | 58.59% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6085 | 60.85% |
| P-glycoprotein inhibitior | - | 0.5711 | 57.11% |
| P-glycoprotein substrate | - | 0.6789 | 67.89% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | - | 0.6196 | 61.96% |
| CYP2C19 inhibition | - | 0.7559 | 75.59% |
| CYP2D6 inhibition | - | 0.9647 | 96.47% |
| CYP1A2 inhibition | - | 0.5308 | 53.08% |
| CYP2C8 inhibition | - | 0.8214 | 82.14% |
| CYP inhibitory promiscuity | - | 0.8950 | 89.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6093 | 60.93% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.8771 | 87.71% |
| Skin irritation | + | 0.6956 | 69.56% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5160 | 51.60% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6191 | 61.91% |
| skin sensitisation | + | 0.5488 | 54.88% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | + | 0.7577 | 75.77% |
| Androgen receptor binding | + | 0.7353 | 73.53% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.7110 | 71.10% |
| Aromatase binding | + | 0.5281 | 52.81% |
| PPAR gamma | - | 0.5258 | 52.58% |
| Honey bee toxicity | - | 0.6684 | 66.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.86% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.99% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.06% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.99% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.54% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.14% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.73% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.44% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.04% | 96.38% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.39% | 85.30% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.23% | 95.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.51% | 85.31% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.41% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.05% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.54% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051955 |
| LOTUS | LTS0158301 |
| wikiData | Q105286814 |