10,13-dimethyl-17-[1-[2-methyl-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 | 858e6a0d-8da9-4f76-98a0-2e99a18f38bf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-[2-methyl-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/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h18-27,31H,8-17H2,1-7H3 |
| InChI Key | HSYBQACFKPFBJN-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) | 7.96 |
| 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-methyl-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/2023/11/8cf34a10-8556-11ee-91aa-d323aa1f6091.jpg "2D Structure of 10,13-dimethyl-17-[1-[2-methyl-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 | - | 0.5156 | 51.56% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 0.7211 | 72.11% |
| OATP1B1 inhibitior | + | 0.7313 | 73.13% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4804 | 48.04% |
| P-glycoprotein inhibitior | - | 0.5684 | 56.84% |
| P-glycoprotein substrate | - | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| 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 | - | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.8950 | 89.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6093 | 60.93% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.8559 | 85.59% |
| Skin irritation | + | 0.6956 | 69.56% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4493 | 44.93% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6064 | 60.64% |
| skin sensitisation | + | 0.5488 | 54.88% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8306 | 83.06% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.7300 | 73.00% |
| Thyroid receptor binding | + | 0.5818 | 58.18% |
| Glucocorticoid receptor binding | + | 0.7397 | 73.97% |
| Aromatase binding | + | 0.6016 | 60.16% |
| PPAR gamma | - | 0.5191 | 51.91% |
| Honey bee toxicity | - | 0.6576 | 65.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.83% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.39% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.29% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.31% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.86% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.82% | 96.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.71% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.08% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.27% | 95.88% |
| CHEMBL268 | P43235 | Cathepsin K | 86.65% | 96.85% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.14% | 98.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.13% | 96.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.93% | 85.31% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.00% | 99.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.99% | 95.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.99% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.71% | 93.18% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.92% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
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 | 74819562 |
| LOTUS | LTS0017244 |
| wikiData | Q105033326 |