2-Hydroxy-4-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-[2-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
| Internal ID | 9d5417ea-cc62-4ecc-ba80-ed1ec5481e80 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 2-hydroxy-4-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-[2-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCC=CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C=CCCCCC)O)(C(=O)O)O)O |
| SMILES (Isomeric) | CCCCCC=CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C=CCCCCC)O)(C(=O)O)O)O |
| InChI | InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38) |
| InChI Key | ZYPXWYPUWAXTQR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48N4O9 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.34212912 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-[2-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa8c7f00-86d8-11ee-992d-577ab8c800af.jpg "2D Structure of 2-Hydroxy-4-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-[2-[3-[hydroxy(oct-2-enoyl)amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5435 | 54.35% |
| Caco-2 | - | 0.8522 | 85.22% |
| Blood Brain Barrier | + | 0.6580 | 65.80% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7805 | 78.05% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | + | 0.6948 | 69.48% |
| P-glycoprotein substrate | - | 0.5733 | 57.33% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.6561 | 65.61% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.7293 | 72.93% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.7957 | 79.57% |
| CYP2C8 inhibition | - | 0.7998 | 79.98% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.4996 | 49.96% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6696 | 66.96% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6917 | 69.17% |
| skin sensitisation | - | 0.8240 | 82.40% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4850 | 48.50% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | + | 0.6915 | 69.15% |
| Androgen receptor binding | + | 0.6666 | 66.66% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5957 | 59.57% |
| Fish aquatic toxicity | + | 0.8675 | 86.75% |
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 | 98.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.97% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.24% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.81% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.49% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.37% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.62% | 86.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.42% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.42% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.21% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.19% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.84% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.70% | 97.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.52% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.38% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73114022 |
| LOTUS | LTS0179891 |
| wikiData | Q104202935 |