Succinilene C
| Internal ID | 247b1b0b-5b43-4c59-a1ee-d29aa43cbf59 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 4-[(2R,3R,4E,6S,8E,10E,12E,15R)-6,15-dihydroxy-3,5-dimethyl-16-oxooctadeca-4,8,10,12-tetraen-2-yl]oxy-4-oxobutanoic acid |
| SMILES (Canonical) | CCC(=O)C(CC=CC=CC=CCC(C(=CC(C)C(C)OC(=O)CCC(=O)O)C)O)O |
| SMILES (Isomeric) | CCC(=O)[C@@H](C/C=C/C=C/C=C/C[C@@H](/C(=C/[C@@H](C)[C@@H](C)OC(=O)CCC(=O)O)/C)O)O |
| InChI | InChI=1S/C24H36O7/c1-5-20(25)22(27)13-11-9-7-6-8-10-12-21(26)18(3)16-17(2)19(4)31-24(30)15-14-23(28)29/h6-11,16-17,19,21-22,26-27H,5,12-15H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+,18-16+/t17-,19-,21+,22-/m1/s1 |
| InChI Key | CIKYEPRNOADIRI-PMHOJMTMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | - | 0.7536 | 75.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7342 | 73.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9001 | 90.01% |
| P-glycoprotein inhibitior | + | 0.6874 | 68.74% |
| P-glycoprotein substrate | - | 0.7328 | 73.28% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.8325 | 83.25% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.7756 | 77.56% |
| CYP2C9 inhibition | - | 0.8772 | 87.72% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.8546 | 85.46% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.8883 | 88.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.8759 | 87.59% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7384 | 73.84% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.6639 | 66.39% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9081 | 90.81% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7142 | 71.42% |
| Acute Oral Toxicity (c) | III | 0.6595 | 65.95% |
| Estrogen receptor binding | + | 0.6661 | 66.61% |
| Androgen receptor binding | + | 0.5438 | 54.38% |
| Thyroid receptor binding | - | 0.4916 | 49.16% |
| Glucocorticoid receptor binding | + | 0.6432 | 64.32% |
| Aromatase binding | - | 0.5282 | 52.82% |
| PPAR gamma | - | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.8150 | 81.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9042 | 90.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.53% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.21% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.09% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.28% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.77% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.51% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.75% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 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 | 139590430 |
| LOTUS | LTS0159802 |
| wikiData | Q104959919 |