Microporenic acid F
| Internal ID | d1a5e78d-bb26-45bd-8ced-99619a10e6f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (1R,2S)-1-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]propane-1,2,3-tricarboxylic acid |
| SMILES (Canonical) | CC(=CCCC(C)(C(CCC(=CCCC(=CCOC(C(CC(=O)O)C(=O)O)C(=O)O)C)C)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@](C)([C@H](CC/C(=C/CC/C(=C/CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)/C)/C)O)O)C |
| InChI | InChI=1S/C26H42O9/c1-17(2)8-7-14-26(5,34)21(27)12-11-18(3)9-6-10-19(4)13-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h8-9,13,20-21,23,27,34H,6-7,10-12,14-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b18-9+,19-13+/t20-,21-,23+,26+/m0/s1 |
| InChI Key | ZISBGTVEFCAPFP-ZFLQYMKCSA-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 | 3.60 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| CHEMBL4287284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9146 | 91.46% |
| Caco-2 | - | 0.8002 | 80.02% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8506 | 85.06% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.8126 | 81.26% |
| P-glycoprotein inhibitior | + | 0.6147 | 61.47% |
| P-glycoprotein substrate | - | 0.6808 | 68.08% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| 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 | - | 0.7340 | 73.40% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5632 | 56.32% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7101 | 71.01% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7164 | 71.64% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4568 | 45.68% |
| Acute Oral Toxicity (c) | IV | 0.5698 | 56.98% |
| Estrogen receptor binding | + | 0.6797 | 67.97% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5799 | 57.99% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | + | 0.5392 | 53.92% |
| PPAR gamma | + | 0.5824 | 58.24% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 98.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.13% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.47% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.65% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.02% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.69% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.53% | 97.06% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.57% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589922 |
| LOTUS | LTS0050279 |
| wikiData | Q105377438 |