Wortmannin D
| Internal ID | 2a19d7aa-b822-4e16-a136-56c87274b562 |
| 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-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C |
| InChI | InChI=1S/C25H28O8/c1-11(2)22(28)32-14-8-24(3)13(6-7-15(24)26)17-19(14)25(4)16(10-30-5)33-23(29)12-9-31-21(18(12)25)20(17)27/h9,11,13-14,16H,6-8,10H2,1-5H3/t13-,14+,16+,24-,25-/m0/s1 |
| InChI Key | ANVUBSHPPSOIFF-UMLLEVENSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEMBL4452783 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8664 | 86.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein inhibitior | + | 0.7615 | 76.15% |
| P-glycoprotein substrate | - | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | + | 0.5918 | 59.18% |
| CYP2C9 inhibition | - | 0.8117 | 81.17% |
| CYP2C19 inhibition | - | 0.8363 | 83.63% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | - | 0.8742 | 87.42% |
| CYP2C8 inhibition | + | 0.5132 | 51.32% |
| CYP inhibitory promiscuity | - | 0.7594 | 75.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5381 | 53.81% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5651 | 56.51% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5107 | 51.07% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | I | 0.7739 | 77.39% |
| Estrogen receptor binding | + | 0.7691 | 76.91% |
| Androgen receptor binding | + | 0.7033 | 70.33% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.8206 | 82.06% |
| Aromatase binding | + | 0.6009 | 60.09% |
| PPAR gamma | + | 0.7620 | 76.20% |
| Honey bee toxicity | - | 0.7342 | 73.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 96.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.09% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.50% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.68% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.99% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.45% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.40% | 91.19% |
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 | 145720813 |
| LOTUS | LTS0034603 |
| wikiData | Q104915471 |