16-Amino-7-(3,4-dimethylpent-1-enyl)-7-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
| Internal ID | 4222ac04-f204-46dd-bb39-dafb4b508a03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 16-amino-7-(3,4-dimethylpent-1-enyl)-7-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one |
| SMILES (Canonical) | CC(C)C(C)C=CC1(C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1=O)O |
| SMILES (Isomeric) | CC(C)C(C)C=CC1(C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1=O)O |
| InChI | InChI=1S/C28H45NO3/c1-16(2)17(3)8-13-28(31)24-23(32-25(28)30)15-22-20-7-6-18-14-19(29)9-11-26(18,4)21(20)10-12-27(22,24)5/h8,13,16-24,31H,6-7,9-12,14-15,29H2,1-5H3 |
| InChI Key | HJJPBCWQWGYRBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H45NO3 |
| Molecular Weight | 443.70 g/mol |
| Exact Mass | 443.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 16-Amino-7-(3,4-dimethylpent-1-enyl)-7-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3fbae600-861b-11ee-96af-590b3941a50b.jpg "2D Structure of 16-Amino-7-(3,4-dimethylpent-1-enyl)-7-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6121 | 61.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3400 | 34.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5411 | 54.11% |
| P-glycoprotein inhibitior | - | 0.4724 | 47.24% |
| P-glycoprotein substrate | - | 0.5929 | 59.29% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7815 | 78.15% |
| CYP3A4 inhibition | - | 0.7482 | 74.82% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.7586 | 75.86% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.6910 | 69.10% |
| CYP inhibitory promiscuity | - | 0.8312 | 83.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4549 | 45.49% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9591 | 95.91% |
| Skin irritation | - | 0.6295 | 62.95% |
| Skin corrosion | - | 0.8850 | 88.50% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4415 | 44.15% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6885 | 68.85% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7876 | 78.76% |
| Acute Oral Toxicity (c) | III | 0.5093 | 50.93% |
| Estrogen receptor binding | + | 0.8189 | 81.89% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.7012 | 70.12% |
| Aromatase binding | + | 0.6688 | 66.88% |
| PPAR gamma | + | 0.5655 | 56.55% |
| Honey bee toxicity | - | 0.6659 | 66.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 98.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.59% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.29% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.40% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.86% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.31% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.19% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.51% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.69% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.70% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878675 |
| LOTUS | LTS0264191 |
| wikiData | Q105029300 |