7-Hydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,5'-oxolane]-2'-one
| Internal ID | b505825c-6507-43cc-87e2-2e1ff03c94b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 7-hydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,5'-oxolane]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O4/c1-17-16-31(19(3)18(2)26(33)35-31)34-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32H,9-16H2,1-8H3 |
| InChI Key | LSGLUPXTGXDHCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,5'-oxolane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/1bc7ede0-8028-11ee-a953-93ca8e244d69.jpg "2D Structure of 7-Hydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,5'-oxolane]-2'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.5173 | 51.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7823 | 78.23% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5321 | 53.21% |
| BSEP inhibitior | + | 0.8300 | 83.00% |
| P-glycoprotein inhibitior | - | 0.5216 | 52.16% |
| P-glycoprotein substrate | - | 0.6189 | 61.89% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.7910 | 79.10% |
| CYP2C9 inhibition | - | 0.7859 | 78.59% |
| CYP2C19 inhibition | - | 0.8412 | 84.12% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.7152 | 71.52% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4637 | 46.37% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | + | 0.5892 | 58.92% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5752 | 57.52% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6714 | 67.14% |
| skin sensitisation | - | 0.7645 | 76.45% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.3570 | 35.70% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.7798 | 77.98% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.8305 | 83.05% |
| Aromatase binding | + | 0.7511 | 75.11% |
| PPAR gamma | + | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 94.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.20% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.76% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.45% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.52% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.77% | 91.19% |
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 | 73119319 |
| LOTUS | LTS0072648 |
| wikiData | Q104171273 |