Theonellamine B
| Internal ID | 461c4332-c87a-4267-9f15-d45d6512468c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H125N13O16/c1-25-43(14)56-68(95)81(21)58(42(12)13)69(96)79(19)46(17)61(88)71-31-28-51(84)75-49(35-39(6)7)66(93)83(23)60(45(16)27-3)70(97)99-47(18)57(78-62(89)50(36-40(8)9)80(20)67(94)55(41(10)11)77-54(87)37-98-24)63(90)72-32-29-52(85)74-48(34-38(4)5)65(92)82(22)59(44(15)26-2)64(91)73-33-30-53(86)76-56/h38-50,55-60H,25-37H2,1-24H3,(H,71,88)(H,72,90)(H,73,91)(H,74,85)(H,75,84)(H,76,86)(H,77,87)(H,78,89)/t43-,44-,45-,46-,47+,48+,49+,50+,55-,56+,57-,58-,59-,60+/m0/s1 |
| InChI Key | VQXFIQOSHUFNMV-GLVGHDDMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C70H125N13O16 |
| Molecular Weight | 1404.80 g/mol |
| Exact Mass | 1403.93672495 g/mol |
| Topological Polar Surface Area (TPSA) | 370.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 21 |
| (2R)-2-(((2S)-2-((2-methoxyacetyl)amino)-3-methylbutanoyl)-methylamino)-4-methyl-N-((3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tris((2S)-butan-2-yl)-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl)pentanamide |
| (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide |
| (2S)-2-(((2S)-2-((2-methoxyacetyl)amino)-3-methylbutanoyl)-methylamino)-4-methyl-N-((3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tri(butan-2-yl)-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl)pentanamide |
| (2S)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19,26-tri(butan-2-yl)-4,13,14,17,27,37-hexamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide |
| RefChem:189181 |
| 105115-91-1 |
| (2R)-N-((3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19-Bis((2R)-butan-2-yl)-8,12,21,25,31,35-hexahydroxy-4,13,14,17,27,37-hexamethyl-6,26,29-tris(2-methylpropyl)-2,5,15,18,28-pentaoxo-16-(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decaazacycloheptatriaconta-7,11,20,24,30,34-hexaen-36-yl)-2-((2S)-2-((1-hydroxy-2-methoxyethylidene)amino)-N,3-dimethylbutanamido)-4-methylpentanimidate |
| (2R)-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19-Bis[(2R)-butan-2-yl]-8,12,21,25,31,35-hexahydroxy-4,13,14,17,27,37-hexamethyl-6,26,29-tris(2-methylpropyl)-2,5,15,18,28-pentaoxo-16-(propan-2-yl)-1-oxa-4,7,11,14,17,20,24,27,30,34-decaazacycloheptatriaconta-7,11,20,24,30,34-hexaen-36-yl]-2-[(2S)-2-[(1-hydroxy-2-methoxyethylidene)amino]-N,3-dimethylbutanamido]-4-methylpentanimidate |
| CHEMBL526879 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6296 | 62.96% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8765 | 87.65% |
| CYP3A4 substrate | + | 0.7315 | 73.15% |
| 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 | + | 0.6628 | 66.28% |
| 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 | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6016 | 60.16% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.7311 | 73.11% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | + | 0.7196 | 71.96% |
| PPAR gamma | + | 0.8014 | 80.14% |
| Honey bee toxicity | - | 0.6563 | 65.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.23% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.45% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.31% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.86% | 94.66% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.74% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 93.96% | 97.29% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 92.84% | 97.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.17% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.69% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.54% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.20% | 89.50% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 89.56% | 93.85% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.57% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.53% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.49% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.14% | 93.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.92% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.92% | 96.90% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.81% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.59% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.29% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.10% | 89.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.78% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.54% | 94.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.10% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.97% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.02% | 95.92% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.81% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.38% | 97.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.33% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.74% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.66% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.64% | 96.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21597371 |
| LOTUS | LTS0195499 |
| wikiData | Q105291572 |