Galacardin B
| Internal ID | 4558e0ee-8cfe-4ea4-9ea1-ce8a8211f6fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C95H111Cl2N9O41/c1-31-68(114)47(98)26-58(134-31)143-82-38-11-18-52(46(97)21-38)139-54-23-39-22-53(83(54)147-95-84(75(121)72(118)57(30-109)142-95)144-59-27-48(99)69(115)32(2)135-59)137-41-14-7-35(8-15-41)81(146-94-78(124)74(120)71(117)56(29-108)141-94)66(105-85(126)61(100-4)34-5-12-42(13-6-34)138-92-79(125)76(122)80(33(3)136-92)145-93-77(123)73(119)70(116)55(28-107)140-93)89(130)102-63(37-10-17-50(112)45(96)20-37)86(127)103-64(39)88(129)101-62-36-9-16-49(111)43(19-36)60-44(24-40(110)25-51(60)113)65(91(132)133)104-90(131)67(82)106-87(62)128/h5-25,31-33,47-48,55-59,61-82,84,92-95,100,107-125H,26-30,98-99H2,1-4H3,(H,101,129)(H,102,130)(H,103,127)(H,104,131)(H,105,126)(H,106,128)(H,132,133) |
| InChI Key | WXUXPZOUSUWROU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C95H111Cl2N9O41 |
| Molecular Weight | 2105.80 g/mol |
| Exact Mass | 2104.6288042 g/mol |
| Topological Polar Surface Area (TPSA) | 790.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -4.05 |
| H-Bond Acceptor | 43 |
| H-Bond Donor | 29 |
| Rotatable Bonds | 21 |
| 137801-54-8 |
| Avoparcin alpha, 49-chloro-4B-O-alpha-D-mannopyranosyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5540 | 55.40% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Nucleus | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8320 | 83.20% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8338 | 83.38% |
| CYP3A4 substrate | + | 0.7591 | 75.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.5923 | 59.23% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | - | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.8969 | 89.69% |
| CYP1A2 inhibition | - | 0.8728 | 87.28% |
| CYP2C8 inhibition | + | 0.8682 | 86.82% |
| CYP inhibitory promiscuity | - | 0.6979 | 69.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7409 | 74.09% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.8099 | 80.99% |
| Glucocorticoid receptor binding | + | 0.8394 | 83.94% |
| Aromatase binding | + | 0.7929 | 79.29% |
| PPAR gamma | + | 0.7940 | 79.40% |
| Honey bee toxicity | - | 0.6015 | 60.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5405 | 54.05% |
| Fish aquatic toxicity | - | 0.5220 | 52.20% |
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 | 99.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.16% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 98.81% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.71% | 99.15% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 98.16% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.87% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.59% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.24% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.33% | 95.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.85% | 92.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.84% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.60% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.45% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.05% | 91.19% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.51% | 91.79% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.20% | 86.92% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.91% | 96.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.60% | 95.78% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.01% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.31% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.23% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.17% | 93.56% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.00% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.33% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16131392 |
| LOTUS | LTS0159384 |
| wikiData | Q77501813 |