(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanoyl]amino]-3,3-dimethylpent-4-enoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropanoic acid
| Internal ID | e6ebac1f-5c85-40ff-b357-c78c1ecc09af |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanoyl]amino]-3,3-dimethylpent-4-enoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H61N3O9/c1-8-10-11-12-13-14-15-16-17-18-19-20-26(40)22(3)28(41)23(4)30(42)37-29(34(6,7)9-2)32(44)36-27(24(5)39)31(43)35-25(21-38)33(45)46/h9,21-29,39-41H,2,8,10-20H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,42)(H,45,46)/t22-,23+,24+,25-,26+,27-,28+,29+/m0/s1 |
| InChI Key | HIRFPWCSYAMYPE-RYUAEMIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H61N3O9 |
| Molecular Weight | 655.90 g/mol |
| Exact Mass | 655.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 26 |
| Stevastelin B 3 |
| (S)-2-((2S,3R)-2-((S)-2-((2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanamido)-3,3-dimethylpent-4-enamido)-3-hydroxybutanamido)-3-oxopropanoic acid |
| Antibiotic NK 374186B3 |
| (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanoyl]amino]-3,3-dimethylpent-4-enoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropanoic acid |
| NK 374186B3 |
| DTXSID50933096 |
| L-Serine, N-((2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyl-1-oxooctadecyl)-L-valyl-L-threonyl-, (3-13)-lactone, 3-acetate |
| L-Serine, N-(N-(N-(3,5-dihydroxy-2,4-dimethyl-1-oxooctadecyl)-L-valyl)-L-threonyl)-, lambda-lactone, 3-acetate, (2R-(2R*,3R*,4S*,5R*))- |
| N-[1,3-Dihydroxy-2-({1-hydroxy-3,3-dimethyl-2-[(1,3,5-trihydroxy-2,4-dimethyloctadecylidene)amino]pent-4-en-1-ylidene}amino)butylidene]-3-oxoalanine |
![2D Structure of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanoyl]amino]-3,3-dimethylpent-4-enoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3880d9d0-826d-11ee-98cd-2b2e6e6d95e6.jpg "2D Structure of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,3R,4S,5R)-3,5-dihydroxy-2,4-dimethyloctadecanoyl]amino]-3,3-dimethylpent-4-enoyl]amino]-3-hydroxybutanoyl]amino]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7499 | 74.99% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein inhibitior | + | 0.6710 | 67.10% |
| P-glycoprotein substrate | + | 0.6398 | 63.98% |
| CYP3A4 substrate | + | 0.6088 | 60.88% |
| CYP2C9 substrate | + | 0.5910 | 59.10% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | + | 0.5316 | 53.16% |
| CYP2C9 inhibition | - | 0.7516 | 75.16% |
| CYP2C19 inhibition | - | 0.7983 | 79.83% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.8049 | 80.49% |
| CYP2C8 inhibition | - | 0.5814 | 58.14% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4259 | 42.59% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5911 | 59.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | III | 0.6635 | 66.35% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | - | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.8992 | 89.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5497 | 54.97% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 98.87% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.42% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.16% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.39% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.67% | 95.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.48% | 93.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.32% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.01% | 92.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.13% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.83% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.80% | 83.82% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.70% | 92.86% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.61% | 96.61% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.14% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.77% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.54% | 89.34% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.42% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.94% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.70% | 96.47% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.47% | 97.06% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.27% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.72% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.76% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.61% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.27% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.75% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.61% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 82.38% | 85.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.56% | 95.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.44% | 95.52% |
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 | 197555 |
| LOTUS | LTS0058474 |
| wikiData | Q82908890 |