Ripostatin C
| Internal ID | 9b9dba18-ca9e-445c-9686-4679040a27aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E)-3-[(2E,5E,8S,10E,15E)-8-hydroxy-6,15-dimethyl-12-oxo-17-phenylheptadeca-2,5,10,15-tetraenyl]pent-2-enedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O6/c1-23(16-18-25-11-6-4-7-12-25)17-19-27(31)14-9-15-28(32)20-24(2)10-5-3-8-13-26(21-29(33)34)22-30(35)36/h3-4,6-12,14,16,21,28,32H,5,13,15,17-20,22H2,1-2H3,(H,33,34)(H,35,36)/b8-3+,14-9+,23-16+,24-10+,26-21+/t28-/m0/s1 |
| InChI Key | DLWDWAOHZVEUQO-LAUMHEIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O6 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| (E)-3-[(2E,5E,8S,10E,15E)-8-hydroxy-6,15-dimethyl-12-oxo-17-phenylheptadeca-2,5,10,15-tetraenyl]pent-2-enedioic acid |
| (E)-3-((2E,5E,8S,10E,15E)-8-hydroxy-6,15-dimethyl-12-oxo-17-phenylheptadeca-2,5,10,15-tetraenyl)pent-2-enedioic acid |
| RefChem:179489 |
| SCHEMBL29884650 |
| CHEBI:218760 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | - | 0.7647 | 76.47% |
| Blood Brain Barrier | - | 0.6170 | 61.70% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8543 | 85.43% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | + | 0.8056 | 80.56% |
| P-glycoprotein substrate | - | 0.5223 | 52.23% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.6167 | 61.67% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.8563 | 85.63% |
| CYP1A2 inhibition | - | 0.7502 | 75.02% |
| CYP2C8 inhibition | - | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.8816 | 88.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7555 | 75.55% |
| Carcinogenicity (trinary) | Non-required | 0.7424 | 74.24% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.7171 | 71.71% |
| Skin corrosion | - | 0.9860 | 98.60% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7828 | 78.28% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5918 | 59.18% |
| skin sensitisation | - | 0.5857 | 58.57% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5171 | 51.71% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8248 | 82.48% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | + | 0.7962 | 79.62% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | - | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | + | 0.5645 | 56.45% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.31% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.32% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.45% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.63% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.44% | 90.20% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.26% | 94.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.80% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10767517 |
| LOTUS | LTS0029089 |
| wikiData | Q104984779 |