(2R)-N-[(3R,16S,19S,26R,29S,36S,37S)-3,19-bis[(2R)-butan-2-yl]-4,13,27,37-tetramethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16,26-di(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
| Internal ID | 1f964e86-b1f1-4f1d-b507-2cca3a85b882 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-N-[(3R,16S,19S,26R,29S,36S,37S)-3,19-bis[(2R)-butan-2-yl]-4,13,27,37-tetramethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16,26-di(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C67H119N13O16/c1-23-41(15)54-62(89)76-52(38(9)10)61(88)71-43(17)58(85)68-28-25-48(81)73-46(32-36(5)6)65(92)80(21)57(42(16)24-2)67(94)96-44(18)55(77-59(86)47(33-37(7)8)78(19)66(93)53(39(11)12)75-51(84)34-95-22)60(87)69-29-26-49(82)72-45(31-35(3)4)64(91)79(20)56(40(13)14)63(90)70-30-27-50(83)74-54/h35-47,52-57H,23-34H2,1-22H3,(H,68,85)(H,69,87)(H,70,90)(H,71,88)(H,72,82)(H,73,81)(H,74,83)(H,75,84)(H,76,89)(H,77,86)/t41-,42-,43?,44+,45+,46?,47-,52+,53-,54+,55+,56-,57-/m1/s1 |
| InChI Key | HWSBTAPDTJTKCP-XKNNNCQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C67H119N13O16 |
| Molecular Weight | 1362.70 g/mol |
| Exact Mass | 1361.88977476 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of (2R)-N-[(3R,16S,19S,26R,29S,36S,37S)-3,19-bis[(2R)-butan-2-yl]-4,13,27,37-tetramethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16,26-di(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/meoac-d-val-d-nmeleu-athr1-bala-leu-d-nmeval-bala-aile-val-dl-ala-bala-dl-leu-d-nmeile-1.jpg "2D Structure of (2R)-N-[(3R,16S,19S,26R,29S,36S,37S)-3,19-bis[(2R)-butan-2-yl]-4,13,27,37-tetramethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16,26-di(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6296 | 62.96% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8801 | 88.01% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8221 | 82.21% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | + | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7038 | 70.38% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | + | 0.6983 | 69.83% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.7247 | 72.47% |
| Aromatase binding | + | 0.7288 | 72.88% |
| PPAR gamma | + | 0.8051 | 80.51% |
| Honey bee toxicity | - | 0.6458 | 64.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7277 | 72.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.40% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.69% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.91% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.63% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.78% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 94.55% | 97.29% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 94.36% | 97.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.05% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.67% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.18% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.65% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.50% | 96.31% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 90.26% | 93.85% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.53% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.11% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.11% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.72% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.88% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.77% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.61% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.33% | 94.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.17% | 88.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.98% | 96.39% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.95% | 89.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.92% | 93.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.88% | 95.51% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.30% | 97.47% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.84% | 92.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.58% | 96.25% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.33% | 96.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.11% | 96.77% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.94% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.21% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.18% | 93.03% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.07% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101096425 |
| LOTUS | LTS0103723 |
| wikiData | Q105034802 |