(1R,2S,4S,7S,8R,9S,13S,16S,18S)-16-amino-9,13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-7,5'-oxolane]-2',6-dione
| Internal ID | 44603989-777b-49bf-b23f-6dfb9bf607d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,2S,4S,7S,8R,9S,13S,16S,18S)-16-amino-9,13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-7,5'-oxolane]-2',6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35NO4/c1-22-8-5-14(25)11-13(22)3-4-15-16(22)6-9-23(2)17(15)12-18-20(23)24(21(27)28-18)10-7-19(26)29-24/h13-18,20H,3-12,25H2,1-2H3/t13-,14-,15+,16?,17-,18-,20-,22-,23-,24-/m0/s1 |
| InChI Key | DNRQDQGLQOWBRA-VNMKXAPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H35NO4 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 78.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7S,8R,9S,13S,16S,18S)-16-amino-9,13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-7,5'-oxolane]-2',6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/20b1bf80-8080-11ee-a2e9-71908399a69e.jpg "2D Structure of (1R,2S,4S,7S,8R,9S,13S,16S,18S)-16-amino-9,13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-7,5'-oxolane]-2',6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.5885 | 58.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 0.7235 | 72.35% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.8298 | 82.98% |
| P-glycoprotein inhibitior | + | 0.5898 | 58.98% |
| P-glycoprotein substrate | - | 0.5449 | 54.49% |
| CYP3A4 substrate | + | 0.7149 | 71.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7788 | 77.88% |
| CYP3A4 inhibition | - | 0.8813 | 88.13% |
| CYP2C9 inhibition | - | 0.9153 | 91.53% |
| CYP2C19 inhibition | - | 0.8354 | 83.54% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | - | 0.6562 | 65.62% |
| CYP inhibitory promiscuity | - | 0.9377 | 93.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5107 | 51.07% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.8394 | 83.94% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4573 | 45.73% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8654 | 86.54% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6687 | 66.87% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.7401 | 74.01% |
| Androgen receptor binding | + | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.8462 | 84.62% |
| Aromatase binding | + | 0.7710 | 77.10% |
| PPAR gamma | + | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.6502 | 65.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8815 | 88.15% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 97.59% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.82% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.46% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.57% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.97% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.75% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.58% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.02% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.23% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186215 |
| LOTUS | LTS0115535 |
| wikiData | Q104985709 |