Sterepinic acid C
| Internal ID | 19501f60-ff47-478c-986c-f5458b9aca6b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2S)-6-[(2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoyl]oxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O7/c1-17(2)5-7-21(23(28)29)13-20(16-27)10-12-31-24(30)22(8-6-18(3)4)14-19(15-26)9-11-25/h5-6,13-14,21-22,25-27H,7-12,15-16H2,1-4H3,(H,28,29)/t21-,22-/m0/s1 |
| InChI Key | MVXUPPHUWBRKNX-VXKWHMMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O7 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| (2S)-6-[(2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoyl]oxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid |
| Sterepinate C |
| (2S)-2-(3-Hydroxy-2-(2-(((2S)-2-(4-hydroxy-2-(hydroxymethyl)but-1-en-1-yl)-5-methylhex-4-enoyl)oxy)ethyl)prop-1-en-1-yl)-5-methylhex-4-enoate |
| (2S)-2-[3-Hydroxy-2-(2-{[(2S)-2-[4-hydroxy-2-(hydroxymethyl)but-1-en-1-yl]-5-methylhex-4-enoyl]oxy}ethyl)prop-1-en-1-yl]-5-methylhex-4-enoate |
| (2S)-6-((2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoyl)oxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid |
| (E,2S)-6-((E,2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoyl)oxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid |
| (E,2S)-6-[(E,2S)-6-hydroxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoyl]oxy-4-(hydroxymethyl)-2-(3-methylbut-2-enyl)hex-3-enoic acid |
| RefChem:185647 |
| CHEBI:216389 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9134 | 91.34% |
| Caco-2 | - | 0.7924 | 79.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8544 | 85.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6875 | 68.75% |
| P-glycoprotein inhibitior | + | 0.5853 | 58.53% |
| P-glycoprotein substrate | - | 0.8822 | 88.22% |
| CYP3A4 substrate | + | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 0.5700 | 57.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8813 | 88.13% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.8142 | 81.42% |
| CYP inhibitory promiscuity | - | 0.9179 | 91.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.7552 | 75.52% |
| Eye corrosion | - | 0.8409 | 84.09% |
| Eye irritation | - | 0.7479 | 74.79% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9797 | 97.97% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4881 | 48.81% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6664 | 66.64% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8772 | 87.72% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.5240 | 52.40% |
| Estrogen receptor binding | + | 0.7947 | 79.47% |
| Androgen receptor binding | + | 0.5706 | 57.06% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6899 | 68.99% |
| Aromatase binding | + | 0.5940 | 59.40% |
| PPAR gamma | + | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | + | 0.9429 | 94.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.56% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.44% | 91.19% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.38% | 97.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.28% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.05% | 94.73% |
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 | 146684137 |
| LOTUS | LTS0179792 |
| wikiData | Q105173430 |