Gavibamycin A1
| Internal ID | 4de5d0eb-f37c-4e60-a5fe-0383ed940900 |
| 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] 3,5-dichloro-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(=C1O)Cl)O)Cl)C |
| 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(=C1O)Cl)O)Cl)C |
| InChI | InChI=1S/C60H86Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-25,27-33,39-51,54-56,64-69,72H,14-19H2,1-13H3 |
| InChI Key | BXRBDWSTMXJSAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H86Cl2O32 |
| Molecular Weight | 1390.20 g/mol |
| Exact Mass | 1388.4479259 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5497 | 54.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7941 | 79.41% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9411 | 94.11% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.7632 | 76.32% |
| CYP2C9 substrate | - | 0.8091 | 80.91% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | + | 0.5969 | 59.69% |
| CYP2C9 inhibition | - | 0.6996 | 69.96% |
| CYP2C19 inhibition | - | 0.6946 | 69.46% |
| CYP2D6 inhibition | - | 0.8213 | 82.13% |
| CYP1A2 inhibition | - | 0.7699 | 76.99% |
| CYP2C8 inhibition | + | 0.8337 | 83.37% |
| CYP inhibitory promiscuity | + | 0.5070 | 50.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.4122 | 41.22% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7359 | 73.59% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7463 | 74.63% |
| Acute Oral Toxicity (c) | III | 0.5059 | 50.59% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | + | 0.7599 | 75.99% |
| Thyroid receptor binding | + | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.7075 | 70.75% |
| PPAR gamma | + | 0.8135 | 81.35% |
| Honey bee toxicity | - | 0.6115 | 61.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 99.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.64% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 96.97% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.81% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.45% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.36% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.16% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.07% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.59% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.30% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.79% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 90.18% | 92.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.54% | 96.00% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 89.21% | 95.44% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.01% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.27% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.08% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.00% | 92.62% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.94% | 90.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.71% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.02% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.58% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.49% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 85.27% | 96.01% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.17% | 97.79% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.83% | 92.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.29% | 92.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.18% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.97% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.59% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.88% | 97.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.74% | 97.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586638 |
| LOTUS | LTS0092054 |
| wikiData | Q77510931 |