3,11-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 43214773-bb72-4354-9671-1500699374ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 3,11-dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-22,24,29,31H,3,7-15H2,1-2,4-6H3 |
| InChI Key | IWSQIMKLMWQADE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,11-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/d8ee9fb0-8604-11ee-a422-0b5f4b59a1df.jpg "2D Structure of 3,11-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 0.5832 | 58.32% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6968 | 69.68% |
| P-glycoprotein inhibitior | - | 0.5153 | 51.53% |
| P-glycoprotein substrate | + | 0.5280 | 52.80% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.8702 | 87.02% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.9444 | 94.44% |
| CYP2C8 inhibition | - | 0.7264 | 72.64% |
| CYP inhibitory promiscuity | - | 0.7038 | 70.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | + | 0.6062 | 60.62% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7265 | 72.65% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | - | 0.5848 | 58.48% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6225 | 62.25% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.7515 | 75.15% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.8489 | 84.89% |
| Aromatase binding | + | 0.6390 | 63.90% |
| PPAR gamma | + | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.7158 | 71.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.49% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.79% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.59% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.14% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.92% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.02% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.14% | 92.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.80% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.52% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.47% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.82% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.39% | 92.88% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.35% | 94.78% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.87% | 89.05% |
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 | 75576332 |
| LOTUS | LTS0114673 |
| wikiData | Q104169207 |