(4S)-4-amino-5-[(2S,3R)-2-[[(5S,8S)-5-carbamoyl-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
| Internal ID | 4bd7ddc3-8802-48d3-9d08-9a716f12aa9d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | (4S)-4-amino-5-[(2S,3R)-2-[[(5S,8S)-5-carbamoyl-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid |
| SMILES (Canonical) | CC1=C2C(=C(C=C1O)O)CSCC(NC(=O)C(COC2=O)NC(=O)C3C(CCN3C(=O)C(CCC(=O)O)N)O)C(=O)N |
| SMILES (Isomeric) | CC1=C2C(=C(C=C1O)O)CSC[C@@H](NC(=O)[C@H](COC2=O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H](CCC(=O)O)N)O)C(=O)N |
| InChI | InChI=1S/C25H33N5O11S/c1-10-16(32)6-17(33)11-8-42-9-14(21(27)36)29-22(37)13(7-41-25(40)19(10)11)28-23(38)20-15(31)4-5-30(20)24(39)12(26)2-3-18(34)35/h6,12-15,20,31-33H,2-5,7-9,26H2,1H3,(H2,27,36)(H,28,38)(H,29,37)(H,34,35)/t12-,13-,14+,15+,20-/m0/s1 |
| InChI Key | PVRMXRCYXJPYJV-OFCPVLAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33N5O11S |
| Molecular Weight | 611.60 g/mol |
| Exact Mass | 611.18972806 g/mol |
| Topological Polar Surface Area (TPSA) | 297.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -2.58 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (4S)-4-amino-5-[(2S,3R)-2-[[(5S,8S)-5-carbamoyl-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1b3c4b40-85ad-11ee-aa50-2b138cf15b38.jpg "2D Structure of (4S)-4-amino-5-[(2S,3R)-2-[[(5S,8S)-5-carbamoyl-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4723 | 47.23% |
| Caco-2 | - | 0.8906 | 89.06% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3544 | 35.44% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6205 | 62.05% |
| P-glycoprotein inhibitior | + | 0.6253 | 62.53% |
| P-glycoprotein substrate | + | 0.7759 | 77.59% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | - | 0.8854 | 88.54% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.8316 | 83.16% |
| CYP1A2 inhibition | - | 0.8463 | 84.63% |
| CYP2C8 inhibition | + | 0.5943 | 59.43% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6173 | 61.73% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6821 | 68.21% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8613 | 86.13% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.9172 | 91.72% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | + | 0.6896 | 68.96% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.6557 | 65.57% |
| Aromatase binding | + | 0.6514 | 65.14% |
| PPAR gamma | + | 0.6411 | 64.11% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4861 | 48.61% |
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 | 99.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.41% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.35% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.06% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.42% | 90.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.00% | 92.29% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.48% | 96.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.86% | 98.33% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 86.47% | 95.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.01% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.64% | 93.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.34% | 95.58% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.85% | 83.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.81% | 98.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.10% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.37% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.11% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101700780 |
| LOTUS | LTS0262733 |
| wikiData | Q105215573 |