Withalongolide C
| Internal ID | d8b1b284-19a9-42ae-886c-f8dcba19e010 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)22(32)8-7-21(31)27(28,4)24(15)19(30)11-26(17,18)3/h7-8,14-15,17-20,22-24,29-30,32H,5-6,9-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1 |
| InChI Key | UPRPPTFVJBNIPP-VAPFTTHESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 11beta-hydroxywithaferin A |
| SCHEMBL11950389 |
| CHEBI:69108 |
| DTXSID501112122 |
| 1350448-44-0 |
| Q27137449 |
| (4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione |
| Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,11,22,27-tetrahydroxy-1-oxo-, I -lactone, (4I(2),5I(2),6I(2),11I(2),22R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9182 | 91.82% |
| Caco-2 | - | 0.7097 | 70.97% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7267 | 72.67% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.8815 | 88.15% |
| P-glycoprotein inhibitior | - | 0.4431 | 44.31% |
| P-glycoprotein substrate | + | 0.6906 | 69.06% |
| CYP3A4 substrate | + | 0.7274 | 72.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.7286 | 72.86% |
| CYP2C9 inhibition | - | 0.8752 | 87.52% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.8301 | 83.01% |
| CYP2C8 inhibition | + | 0.5061 | 50.61% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5056 | 50.56% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | + | 0.6024 | 60.24% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.5648 | 56.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7127 | 71.27% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5189 | 51.89% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | I | 0.6043 | 60.43% |
| Estrogen receptor binding | + | 0.7484 | 74.84% |
| Androgen receptor binding | + | 0.7622 | 76.22% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | + | 0.7055 | 70.55% |
| PPAR gamma | + | 0.5651 | 56.51% |
| Honey bee toxicity | - | 0.7449 | 74.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9510 | 95.10% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.37% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.76% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.56% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.65% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.89% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.37% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.14% | 96.43% |
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