Gavibamycin A3
| Internal ID | 7f978cce-d861-4775-9220-ddf959fe55dd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4-hydroxy-6-[4'-hydroxy-6-[3-hydroxy-2-[4-hydroxy-6-[7'-hydroxy-7'-(1-hydroxyethyl)-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-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-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(C)O)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(C)O)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/C60H88Cl2O32/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/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3 |
| InChI Key | WWSKIAYQZBVDBA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C60H88Cl2O32 |
| Molecular Weight | 1392.20 g/mol |
| Exact Mass | 1390.4635760 g/mol |
| Topological Polar Surface Area (TPSA) | 399.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8902 | 89.02% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5604 | 56.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7950 | 79.50% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9611 | 96.11% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.8244 | 82.44% |
| CYP3A4 substrate | + | 0.7605 | 76.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | + | 0.5130 | 51.30% |
| CYP2C9 inhibition | - | 0.7423 | 74.23% |
| CYP2C19 inhibition | - | 0.7125 | 71.25% |
| CYP2D6 inhibition | - | 0.8307 | 83.07% |
| CYP1A2 inhibition | - | 0.7559 | 75.59% |
| CYP2C8 inhibition | + | 0.8328 | 83.28% |
| CYP inhibitory promiscuity | - | 0.6476 | 64.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8138 | 81.38% |
| Carcinogenicity (trinary) | Non-required | 0.4255 | 42.55% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7511 | 75.11% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8166 | 81.66% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9080 | 90.80% |
| Acute Oral Toxicity (c) | III | 0.5456 | 54.56% |
| Estrogen receptor binding | + | 0.7612 | 76.12% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.7952 | 79.52% |
| Aromatase binding | + | 0.7210 | 72.10% |
| PPAR gamma | + | 0.8264 | 82.64% |
| Honey bee toxicity | - | 0.6229 | 62.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 99.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.98% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 97.02% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 94.19% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.03% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.68% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.02% | 95.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.95% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.39% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.78% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.61% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.11% | 94.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 90.01% | 92.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.14% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.98% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.92% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.65% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.57% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 88.54% | 96.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.53% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.71% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.58% | 95.93% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.67% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.20% | 95.71% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 83.18% | 95.44% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.00% | 92.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.91% | 92.29% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.50% | 92.32% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.32% | 83.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.93% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.94% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.53% | 91.24% |
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.
To see more specific details click the taxa you are interested in.
| Siraitia grosvenorii |
| PubChem | 85053916 |
| LOTUS | LTS0232850 |
| wikiData | Q105311483 |