Wortmannin C
| Internal ID | f2fe8be7-40ce-4d38-b4ee-31033348e982 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O8/c1-6-12(2)23(29)33-15-9-25(3)14(7-8-16(25)27)18-20(15)26(4)17(11-31-5)34-24(30)13-10-32-22(19(13)26)21(18)28/h10,12,14-15,17H,6-9,11H2,1-5H3/t12?,14-,15+,17+,25-,26-/m0/s1 |
| InChI Key | IPWJGDQOLJFIOA-PWTCYSAFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H30O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL4461008 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5069 | 50.69% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | + | 0.8068 | 80.68% |
| P-glycoprotein substrate | - | 0.5275 | 52.75% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | + | 0.5408 | 54.08% |
| CYP2C9 inhibition | - | 0.8964 | 89.64% |
| CYP2C19 inhibition | - | 0.8502 | 85.02% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.9077 | 90.77% |
| CYP2C8 inhibition | + | 0.5746 | 57.46% |
| CYP inhibitory promiscuity | - | 0.6785 | 67.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5331 | 53.31% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.6835 | 68.35% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5344 | 53.44% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5107 | 51.07% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7505 | 75.05% |
| Acute Oral Toxicity (c) | I | 0.7000 | 70.00% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.7166 | 71.66% |
| Thyroid receptor binding | - | 0.4910 | 49.10% |
| Glucocorticoid receptor binding | + | 0.8276 | 82.76% |
| Aromatase binding | + | 0.6729 | 67.29% |
| PPAR gamma | + | 0.6841 | 68.41% |
| Honey bee toxicity | - | 0.7565 | 75.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.16% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.78% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.53% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.81% | 96.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.05% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.60% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720812 |
| LOTUS | LTS0196166 |
| wikiData | Q105117548 |