Moriniafungin G
| Internal ID | 8c74eae1-6996-4319-8120-7053a0ea0a46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2S,4R,5R,8R,9S,11R)-2-[[(2S,5R,6R,7R,9R,10R)-10-hydroxy-6-methoxy-2-(8-methoxy-8-oxooctyl)-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56O13/c1-20(2)26-16-23-17-36(33(42)43)25-15-14-21(3)24(25)18-35(23,37(26,36)34(44)45)19-48-32-29(40)38(30(47-6)22(4)49-32)50-27(31(41)51-38)12-10-8-7-9-11-13-28(39)46-5/h16,20-25,27,29-30,32,40H,7-15,17-19H2,1-6H3,(H,42,43)(H,44,45)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,35+,36-,37-,38-/m1/s1 |
| InChI Key | VINWBMDOZUDNHR-PLSVBXRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H56O13 |
| Molecular Weight | 720.80 g/mol |
| Exact Mass | 720.37209184 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| CHEMBL4558881 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8558 | 85.58% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.8669 | 86.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6146 | 61.46% |
| BSEP inhibitior | + | 0.8435 | 84.35% |
| P-glycoprotein inhibitior | + | 0.7811 | 78.11% |
| P-glycoprotein substrate | + | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.7391 | 73.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.7061 | 70.61% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8263 | 82.63% |
| CYP2C8 inhibition | + | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5438 | 54.38% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.5787 | 57.87% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3928 | 39.28% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4569 | 45.69% |
| Acute Oral Toxicity (c) | I | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.7488 | 74.88% |
| Thyroid receptor binding | - | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.7378 | 73.78% |
| Aromatase binding | + | 0.6383 | 63.83% |
| PPAR gamma | + | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 99.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.59% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.63% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.71% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.17% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.81% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.97% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.63% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.54% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.38% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.03% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.84% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.92% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.79% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721232 |
| LOTUS | LTS0129602 |
| wikiData | Q105286910 |