Microporenic acid G
| Internal ID | 73979a9f-d4a5-4d03-849a-cb0f929723e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (1R,2S)-1-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O9/c1-17(8-6-10-18(2)12-13-21(27)26(4,5)34)9-7-11-19(3)14-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h9-10,14,20-21,23,27,34H,6-8,11-13,15-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b17-9+,18-10+,19-14+/t20-,21-,23+/m0/s1 |
| InChI Key | DPCUSWYDKNTEFG-LCSNTCRPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| CHEMBL4295228 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9146 | 91.46% |
| Caco-2 | - | 0.8009 | 80.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8506 | 85.06% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.6959 | 69.59% |
| P-glycoprotein inhibitior | + | 0.6021 | 60.21% |
| P-glycoprotein substrate | - | 0.7384 | 73.84% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.7041 | 70.41% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7434 | 74.34% |
| CYP2C8 inhibition | - | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6248 | 62.48% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7101 | 71.01% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7164 | 71.64% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | IV | 0.5698 | 56.98% |
| Estrogen receptor binding | + | 0.6831 | 68.31% |
| Androgen receptor binding | - | 0.5365 | 53.65% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.5743 | 57.43% |
| PPAR gamma | + | 0.6212 | 62.12% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.18% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.74% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.17% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.75% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.54% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.43% | 96.47% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.97% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.72% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589923 |
| LOTUS | LTS0111549 |
| wikiData | Q104986427 |