Abamectin B1a
PubChem CID: 6434889
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| Compound Synonyms | AVERMECTIN B1A, 65195-55-3, Abamectin B1a, abamectin component B1a, 5-O-Demethylavermectin A1a, Avermectin B(1)a, Avermectin A1a, 5-O-demethyl-, Antibiotic C 076B1a, Caswell No. 063AB, Abamectin komponente B1a, Abamectinum [Latin], EINECS 265-610-3, UNII-K54ZMM929K, Antibiotic C 076A1a, 5-O-demethyl-, K54ZMM929K, CHEBI:29534, Avermectin, DTXSID9058238, Abamectinum (Latin), (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one, DSSTox_CID_3892, DSSTox_RID_77221, DSSTox_GSID_23892, Abamectina [Spanish], IVERMECTIN IMPURITY A (EP IMPURITY), IVERMECTIN IMPURITY A [EP IMPURITY], NCGC00094556-01, 5-O-Demethylavermectin A1a, Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran], avermectin A1a deriv., Abamectin B1a, Antibiotic C 076B1a, Avermectin B1a, L 676863, MFCD01939385, Avermectin A(sub 1a), 5-O-demethyl-, Avermectin B1a (>85%), SCHEMBL302300, DTXCID403892, CHEMBL1630577, RRZXIRBKKLTSOM-XPNPUAGNSA-N, Tox21_111295, Tox21_300841, BDBM50523759, AKOS027327844, AT23958, CS-0718, FA54379, NCGC00168290-01, NCGC00168290-02, NCGC00168290-03, NCGC00168290-05, NCGC00254744-01, AS-45764, HY-15308, NS00002049, Avermectin B1a 100 microg/mL in Acetonitrile, Abamectin B1a 1000 microg/mL in Acetonitrile, AB00918538-03, 5-O-Demethylavermectin A1a, Abamectin B1a, abamectin component B1a |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C48H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRZXIRBKKLTSOM-XPNPUAGNSA-N |
| Fcsp3 | 0.7708333333333334 |
| Logs | -5.505 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.887 |
| Compound Name | Abamectin B1a |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 873.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.144358 |
| Inchi | InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients