Maltacine D1c
| Internal ID | 83f6e15f-0aff-45dc-83d2-9e7dd0bd6c62 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)OCC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CO)CCCCN)CC3=CC=C(C=C3)O)C(C)O)CCC(=O)O)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)OCC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CO)CCCCN)CC3=CC=C(C=C3)O)C(C)O)CCC(=O)O)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)[C@@H]5CCCN5)O |
| InChI | InChI=1S/C69H98N14O22/c1-5-35(2)56-69(104)105-34-44(89)32-52(79-65(100)49(29-38-11-17-41(86)18-12-38)77-61(96)47(23-25-54(71)90)76-59(94)45-10-8-28-72-45)63(98)73-36(3)58(93)74-48(24-26-55(91)92)62(97)83-57(37(4)85)68(103)80-50(30-39-13-19-42(87)20-14-39)64(99)75-46(9-6-7-27-70)60(95)81-53(33-84)67(102)78-51(66(101)82-56)31-40-15-21-43(88)22-16-40/h11-22,35-37,44-53,56-57,72,84-89H,5-10,23-34,70H2,1-4H3,(H2,71,90)(H,73,98)(H,74,93)(H,75,99)(H,76,94)(H,77,96)(H,78,102)(H,79,100)(H,80,103)(H,81,95)(H,82,101)(H,83,97)(H,91,92)/t35?,36?,37?,44?,45-,46?,47?,48?,49?,50?,51?,52?,53?,56?,57?/m0/s1 |
| InChI Key | ILXMRCOUNDMYCI-NKIAMLMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H98N14O22 |
| Molecular Weight | 1475.60 g/mol |
| Exact Mass | 1474.69801081 g/mol |
| Topological Polar Surface Area (TPSA) | 586.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -5.08 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4581 | 45.81% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4341 | 43.41% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9426 | 94.26% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8900 | 89.00% |
| CYP3A4 substrate | + | 0.7445 | 74.45% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.6737 | 67.37% |
| CYP2C9 inhibition | - | 0.9235 | 92.35% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | - | 0.9303 | 93.03% |
| CYP2C8 inhibition | + | 0.7816 | 78.16% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7873 | 78.73% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.7607 | 76.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5103 | 51.03% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9484 | 94.84% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.6042 | 60.42% |
| Androgen receptor binding | + | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | + | 0.7392 | 73.92% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.6858 | 68.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6904 | 69.04% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.91% | 96.61% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.88% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.81% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.28% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.15% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.18% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.18% | 90.20% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.80% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.60% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.40% | 97.64% |
| CHEMBL1801 | P00747 | Plasminogen | 95.47% | 92.44% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.45% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.44% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.22% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.10% | 97.14% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 93.88% | 88.10% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.80% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.71% | 93.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.40% | 98.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.16% | 96.47% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.88% | 95.38% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.64% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.43% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.36% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.05% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.66% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.64% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.48% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.05% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.71% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.51% | 95.93% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.23% | 94.55% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.19% | 98.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.86% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.24% | 96.90% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.03% | 96.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.87% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.03% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.81% | 97.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.17% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.61% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.27% | 85.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.18% | 85.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.17% | 89.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.02% | 92.32% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.64% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.48% | 96.21% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 84.96% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.86% | 98.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.55% | 96.33% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 83.35% | 96.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.16% | 93.18% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.84% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.39% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.65% | 98.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 81.15% | 97.79% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.80% | 82.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.31% | 97.79% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 80.23% | 96.67% |
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 | 139586529 |
| LOTUS | LTS0144839 |
| wikiData | Q77508234 |