withaphysalin O
| Internal ID | 4fdb5646-aa82-4862-8928-efa0b3a61155 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-ethoxy-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-14-one |
| SMILES (Canonical) | CCOC1C23CCC4C(C2CCC3C(O1)(C)C5CC(=C(C(=O)O5)C)C)CC6C7(C4(C(=O)C=CC7O)C)O6 |
| SMILES (Isomeric) | CCOC1[C@]23CC[C@H]4[C@H]([C@@H]2CC[C@@H]3[C@](O1)(C)[C@H]5CC(=C(C(=O)O5)C)C)C[C@@H]6[C@]7([C@@]4(C(=O)C=C[C@@H]7O)C)O6 |
| InChI | InChI=1S/C30H40O7/c1-6-34-26-29-12-11-18-17(14-24-30(36-24)22(32)10-9-21(31)27(18,30)4)19(29)7-8-20(29)28(5,37-26)23-13-15(2)16(3)25(33)35-23/h9-10,17-20,22-24,26,32H,6-8,11-14H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,26?,27+,28-,29-,30-/m1/s1 |
| InChI Key | KBKOFWYPSMINIY-MCRWPRFKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL446747 |
| (1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-ethoxy-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-14-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.7112 | 71.12% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8146 | 81.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9457 | 94.57% |
| P-glycoprotein inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein substrate | + | 0.5780 | 57.80% |
| CYP3A4 substrate | + | 0.7369 | 73.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.6862 | 68.62% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | + | 0.6430 | 64.30% |
| CYP inhibitory promiscuity | - | 0.7475 | 74.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.5255 | 52.55% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7079 | 70.79% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8383 | 83.83% |
| Acute Oral Toxicity (c) | I | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.8605 | 86.05% |
| Androgen receptor binding | + | 0.7944 | 79.44% |
| Thyroid receptor binding | + | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.8207 | 82.07% |
| Aromatase binding | + | 0.7588 | 75.88% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.7082 | 70.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.29% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.67% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.85% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.64% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10436447 |
| LOTUS | LTS0065683 |
| wikiData | Q105138308 |