Fomlactone A
| Internal ID | 7723e8dd-8c7a-463c-a80b-9c33e302340e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,3'S,4'S,5R,7R,10S,13R,15S,17R,18R,21R)-1,3',4',6,6,10,17,21-octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O5/c1-18-17-33(20(3)19(2)28(35)38-33)37-27-16-24-23(31(8)15-12-22(18)32(27,31)9)10-11-25-29(5,6)26(36-21(4)34)13-14-30(24,25)7/h18-20,22,25-27H,10-17H2,1-9H3/t18-,19+,20+,22-,25+,26-,27-,30-,31+,32+,33+/m1/s1 |
| InChI Key | SGSMRLJTYJLFMA-FPOLEOGZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H50O5 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| [(1S,3'S,4'S,5R,7R,10S,13R,15S,17R,18R,21R)-1,3',4',6,6,10,17,21-Octamethyl-5'-oxospiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-ene-15,2'-oxolane]-7-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6871 | 68.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7906 | 79.06% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.7670 | 76.70% |
| OATP1B3 inhibitior | + | 0.7931 | 79.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein substrate | - | 0.5822 | 58.22% |
| CYP3A4 substrate | + | 0.7315 | 73.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.7294 | 72.94% |
| CYP2C9 inhibition | - | 0.7357 | 73.57% |
| CYP2C19 inhibition | - | 0.8297 | 82.97% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.6532 | 65.32% |
| CYP2C8 inhibition | + | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | - | 0.8578 | 85.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5031 | 50.31% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.5358 | 53.58% |
| Skin corrosion | - | 0.8843 | 88.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4516 | 45.16% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6307 | 63.07% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.8187 | 81.87% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | + | 0.7581 | 75.81% |
| Androgen receptor binding | + | 0.7768 | 77.68% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.8064 | 80.64% |
| Aromatase binding | + | 0.7576 | 75.76% |
| PPAR gamma | + | 0.7514 | 75.14% |
| Honey bee toxicity | - | 0.6954 | 69.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.12% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.29% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.87% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.06% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.90% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.69% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.00% | 95.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.68% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11071470 |
| LOTUS | LTS0016961 |
| wikiData | Q75058956 |