2-(4-Amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-48-[3-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
| Internal ID | dc84dc49-58c4-45c0-b0c3-32c81207c187 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-48-[3-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid |
| SMILES (Canonical) | CC1C(=O)C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=CC=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)O)NC(=O)C(CC(C)C)NC)CC(=O)N)O)C(=O)O)OC1CC(C(=O)C(O1)C)(C)N)CO)O)O)(C)N |
| SMILES (Isomeric) | CC1C(=O)C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=CC=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)O)NC(=O)C(CC(C)C)NC)CC(=O)N)O)C(=O)O)OC1CC(C(=O)C(O1)C)(C)N)CO)O)O)(C)N |
| InChI | InChI=1S/C73H86N10O26/c1-28(2)18-40(77-7)64(94)82-54-56(89)31-8-13-36(14-9-31)104-44-20-34-21-45(60(44)109-71-61(58(91)57(90)46(27-84)106-71)108-49-26-73(6,76)63(93)30(4)103-49)105-37-15-10-32(11-16-37)59(107-48-25-72(5,75)62(92)29(3)102-48)55-69(99)81-53(70(100)101)39-22-35(85)23-43(87)50(39)38-19-33(12-17-42(38)86)51(66(96)83-55)80-67(97)52(34)79-65(95)41(24-47(74)88)78-68(54)98/h8-17,19-23,28-30,40-41,46,48-49,51-59,61,71,77,84-87,89-91H,18,24-27,75-76H2,1-7H3,(H2,74,88)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H,100,101) |
| InChI Key | ASFBVALBQHMSMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H86N10O26 |
| Molecular Weight | 1519.50 g/mol |
| Exact Mass | 1518.57147289 g/mol |
| Topological Polar Surface Area (TPSA) | 569.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-(4-Amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-48-[3-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/66585c00-8344-11ee-9f96-2f66fad32ded.jpg "2D Structure of 2-(4-Amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-48-[3-(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5379 | 53.79% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Nucleus | 0.4769 | 47.69% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8481 | 84.81% |
| CYP3A4 substrate | + | 0.7545 | 75.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.9326 | 93.26% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.8602 | 86.02% |
| CYP2C8 inhibition | + | 0.8490 | 84.90% |
| CYP inhibitory promiscuity | - | 0.8767 | 87.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6234 | 62.34% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7138 | 71.38% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6550 | 65.50% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7216 | 72.16% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.5995 | 59.95% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | + | 0.7558 | 75.58% |
| Glucocorticoid receptor binding | + | 0.8187 | 81.87% |
| Aromatase binding | + | 0.7530 | 75.30% |
| PPAR gamma | + | 0.8207 | 82.07% |
| Honey bee toxicity | - | 0.6205 | 62.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6867 | 68.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.90% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.34% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.28% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.94% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.76% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.40% | 96.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.61% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.57% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.94% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.22% | 97.31% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 90.83% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.21% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.04% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.29% | 95.83% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.76% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.13% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.73% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.06% | 92.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.57% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.22% | 80.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.17% | 97.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.67% | 96.61% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.01% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.24% | 100.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 82.22% | 97.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.21% | 89.50% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.02% | 95.64% |
| CHEMBL268 | P43235 | Cathepsin K | 81.93% | 96.85% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.09% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.01% | 85.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.65% | 94.08% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.62% | 96.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.14% | 95.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.13% | 85.11% |
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 | 163048117 |
| LOTUS | LTS0234439 |
| wikiData | Q103816387 |