CID 162966700
| Internal ID | bff8b75a-efed-42e2-8f51-bf8d9c1ab730 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-15-11-29(36-24(15)35)12-16(2)30(37-29)14-21(34)28(7)23-17(31)10-19-25(3,4)20(33)8-9-26(19,5)22(23)18(32)13-27(28,30)6/h15-17,19-21,31,33-34H,8-14H2,1-7H3 |
| InChI Key | KYHKPCGXLKZMBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.6310 | 63.10% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.8486 | 84.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5647 | 56.47% |
| BSEP inhibitior | + | 0.8042 | 80.42% |
| P-glycoprotein inhibitior | + | 0.5778 | 57.78% |
| P-glycoprotein substrate | - | 0.5734 | 57.34% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.6666 | 66.66% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.9481 | 94.81% |
| CYP2D6 inhibition | - | 0.9645 | 96.45% |
| CYP1A2 inhibition | - | 0.8432 | 84.32% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4352 | 43.52% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | + | 0.6433 | 64.33% |
| Skin corrosion | - | 0.8962 | 89.62% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4903 | 49.03% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | I | 0.6968 | 69.68% |
| Estrogen receptor binding | + | 0.7411 | 74.11% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.8023 | 80.23% |
| Aromatase binding | + | 0.7635 | 76.35% |
| PPAR gamma | + | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.6934 | 69.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 95.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.41% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.87% | 96.77% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.72% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.02% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.11% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.72% | 85.30% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.55% | 88.84% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.47% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.15% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.89% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.84% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.66% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.37% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.23% | 97.05% |
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 | 162966700 |
| LOTUS | LTS0173324 |
| wikiData | Q104170703 |