Wortmannine A
| Internal ID | dc252545-a738-44f2-8cf0-6211884106e2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-18-7-11(20)16-15(9(18)4-5-12(18)21)17(23)10-6-14(22)25-13(8-24-3)19(10,16)2/h9-11,13,20H,4-8H2,1-3H3/t9-,10-,11+,13+,18-,19+/m0/s1 |
| InChI Key | BMUNRNSPTWTXMH-RXBVPIEMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione |
| (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno(3,2-c)pyran-3,8,10-trione |
| RefChem:194979 |
| CHEBI:211905 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6170 | 61.70% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | - | 0.5995 | 59.95% |
| P-glycoprotein substrate | - | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.6239 | 62.39% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.7157 | 71.57% |
| CYP2C9 inhibition | - | 0.9248 | 92.48% |
| CYP2C19 inhibition | - | 0.9583 | 95.83% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.9100 | 91.00% |
| CYP2C8 inhibition | - | 0.6830 | 68.30% |
| CYP inhibitory promiscuity | - | 0.9592 | 95.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | + | 0.5146 | 51.46% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6920 | 69.20% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6886 | 68.86% |
| skin sensitisation | - | 0.8745 | 87.45% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6600 | 66.00% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.6752 | 67.52% |
| Androgen receptor binding | + | 0.6333 | 63.33% |
| Thyroid receptor binding | - | 0.5094 | 50.94% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.5561 | 55.61% |
| PPAR gamma | - | 0.5252 | 52.52% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9424 | 94.24% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.26% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.44% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.62% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.78% | 96.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.57% | 97.53% |
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 | 132548013 |
| LOTUS | LTS0094329 |
| wikiData | Q77493794 |