(3S,4S,7Z,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
| Internal ID | 03c76312-0c62-437f-a314-e508404b27d2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,4S,7Z,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46Cl3N7O11/c1-12(2)25-23(30(49)39-17(10-32)28(47)38-16(31(50)51)8-14-20(52-25)9-19(43)24(14)45)41-29(48)22(18(42)5-4-6-35)40-27(46)15(37-21(44)11-36)7-13(3)26(33)34/h10,12-13,15-16,18-19,22-23,25-26,42-43H,4-9,11,35-36H2,1-3H3,(H,37,44)(H,38,47)(H,39,49)(H,40,46)(H,41,48)(H,50,51)/b17-10-/t13?,15-,16-,18+,19?,22-,23-,25-/m0/s1 |
| InChI Key | CXRDSRIJUGVZRD-GRIHFHTMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H46Cl3N7O11 |
| Molecular Weight | 799.10 g/mol |
| Exact Mass | 797.232088 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (3S,4S,7Z,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ecb10770-86ca-11ee-bfd0-e12eff78c38c.jpg "2D Structure of (3S,4S,7Z,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8280 | 82.80% |
| Caco-2 | - | 0.8753 | 87.53% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 0.5800 | 58.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5713 | 57.13% |
| P-glycoprotein inhibitior | + | 0.7133 | 71.33% |
| P-glycoprotein substrate | + | 0.8564 | 85.64% |
| CYP3A4 substrate | + | 0.7182 | 71.82% |
| CYP2C9 substrate | + | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.8345 | 83.45% |
| CYP2C8 inhibition | + | 0.7011 | 70.11% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Danger | 0.4645 | 46.45% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.7440 | 74.40% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3976 | 39.76% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5012 | 50.12% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5860 | 58.60% |
| Estrogen receptor binding | + | 0.7599 | 75.99% |
| Androgen receptor binding | + | 0.6608 | 66.08% |
| Thyroid receptor binding | + | 0.5296 | 52.96% |
| Glucocorticoid receptor binding | + | 0.6622 | 66.22% |
| Aromatase binding | + | 0.6719 | 67.19% |
| PPAR gamma | + | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.7152 | 71.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6777 | 67.77% |
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 | 99.26% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.61% | 96.61% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 98.12% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.82% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.81% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.77% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.72% | 99.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.47% | 88.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.79% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.11% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.99% | 89.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.43% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.22% | 97.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.03% | 98.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.46% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.96% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.82% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.01% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.01% | 97.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.84% | 95.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.82% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.18% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.96% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.88% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.61% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.03% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.52% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.29% | 98.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.18% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 81.52% | 97.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.21% | 94.66% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.05% | 85.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.02% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.43% | 93.18% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.43% | 96.11% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.07% | 96.85% |
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 | 102060440 |
| LOTUS | LTS0148646 |
| wikiData | Q104972064 |