13-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione
| Internal ID | 6b45df44-1bb9-4f44-b964-7f0731df4376 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 13-(5,6-dimethylhept-3-en-2-yl)-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC2C3C(C4C=C5CC(CCC5(C6C4=C2C1(CC6)C)C)O)C(=O)NC3=O |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CC2C3C(C4C=C5CC(CCC5(C6C4=C2C1(CC6)C)C)O)C(=O)NC3=O |
| InChI | InChI=1S/C32H45NO3/c1-16(2)17(3)7-8-18(4)24-15-22-27-26(29(35)33-30(27)36)21-14-19-13-20(34)9-11-31(19,5)23-10-12-32(24,6)28(22)25(21)23/h7-8,14,16-18,20-24,26-27,34H,9-13,15H2,1-6H3,(H,33,35,36) |
| InChI Key | UVJQWIZGFAYGJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H45NO3 |
| Molecular Weight | 491.70 g/mol |
| Exact Mass | 491.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 13-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fe063ec0-8601-11ee-956c-31ded53ca853.jpg "2D Structure of 13-(5,6-Dimethylhept-3-en-2-yl)-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6710 | 67.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.7655 | 76.55% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | + | 0.7160 | 71.60% |
| P-glycoprotein substrate | + | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.7053 | 70.53% |
| CYP2C19 inhibition | - | 0.6997 | 69.97% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.7575 | 75.75% |
| CYP2C8 inhibition | + | 0.4599 | 45.99% |
| CYP inhibitory promiscuity | - | 0.6922 | 69.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4713 | 47.13% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | - | 0.6688 | 66.88% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7506 | 75.06% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.4106 | 41.06% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.7582 | 75.82% |
| Thyroid receptor binding | + | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | + | 0.7934 | 79.34% |
| Aromatase binding | + | 0.5948 | 59.48% |
| PPAR gamma | + | 0.6961 | 69.61% |
| Honey bee toxicity | - | 0.7001 | 70.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.26% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.22% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.60% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.82% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.92% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.46% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.08% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.21% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162864172 |
| LOTUS | LTS0192179 |
| wikiData | Q104198986 |