Gavibamycin B1
| Internal ID | 54b7be5b-a9e1-425a-95d5-ef0375c1dff4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [6-[6-[2-[6-[7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C=C(C=C1C)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C=C(C=C1C)O)O |
| InChI | InChI=1S/C60H88O32/c1-22(2)52(68)84-48-45-35(89-60(90-45)51-50(75-21-76-51)59(70,28(8)61)29(9)88-60)20-74-55(48)86-56-47(73-13)39(66)44(34(80-56)19-71-11)85-54-40(67)46(43(72-12)25(5)79-54)82-37-18-57(10)49(27(7)78-37)91-58(92-57)17-33(65)42(26(6)87-58)81-36-16-32(64)41(24(4)77-36)83-53(69)38-23(3)14-30(62)15-31(38)63/h14-15,22,24-27,29,32-37,39-51,54-56,62-67,70H,16-21H2,1-13H3 |
| InChI Key | YJCNDANWTDOYRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H88O32 |
| Molecular Weight | 1321.30 g/mol |
| Exact Mass | 1320.5258706 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8727 | 87.27% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.8284 | 82.84% |
| CYP3A4 substrate | + | 0.7591 | 75.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | + | 0.6141 | 61.41% |
| CYP2C9 inhibition | - | 0.7342 | 73.42% |
| CYP2C19 inhibition | - | 0.7462 | 74.62% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.8304 | 83.04% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5075 | 50.75% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7914 | 79.14% |
| Acute Oral Toxicity (c) | III | 0.4245 | 42.45% |
| Estrogen receptor binding | + | 0.7748 | 77.48% |
| Androgen receptor binding | + | 0.7509 | 75.09% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.7840 | 78.40% |
| Aromatase binding | + | 0.6981 | 69.81% |
| PPAR gamma | + | 0.8206 | 82.06% |
| Honey bee toxicity | - | 0.6095 | 60.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9028 | 90.28% |
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 | 99.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.72% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.65% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.61% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.17% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.91% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.68% | 91.07% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.62% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.45% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.23% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.58% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.24% | 92.62% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.89% | 90.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.44% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.40% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.26% | 96.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.86% | 85.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.52% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.82% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.95% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.93% | 95.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.64% | 80.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.42% | 97.79% |
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 | 139586452 |
| LOTUS | LTS0189591 |
| wikiData | Q77506727 |