Insect-eP450DB

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Ivermectin B1a


PubChem CID 6321424
Molecular Formula C48H74O14
Structure Compound Image
Synonyms
Ivermectin B1a
IVERMECTIN
Dihydroavermectin B1a
70288-86-7
71827-03-7
22,23-Dihydroavermectin B1a
70161-11-4
Stromectol
22,23-Dihydroavermectin B1
Ivermectin Component B1a
avermectin H2B1a
Ivermectin B1a-d2
5-O-demethyl-22,23-dihydroavermectin A1a
DTXSID8023181
CHEBI:63941
91Y2202OUW
(2ae,4e,5's,6s,6'r,7s,8e,11r,13r,15s,17ar,20r,20ar,20bs)-6'-[(2s)-Butan-2-Yl]-20,20b-Dihydroxy-5',6,8,19-Tetramethyl-17-Oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-Tetradecahydro-2h,7h-Spiro[11,15-Methanofuro[4,3,2-Pq][2,6]benzodioxacyclooctadecine-13,2'-Pyran]-7-Yl 2,6-Dideoxy-4-O-(2,6-Dideoxy-3-O-Methyl-Alpha-L-Arabino-Hexopyranosyl)-3-O-Methyl-Alpha-L-Arabino-Hexopyranoside
MK-933
Ivermectin B1a (>85%)
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(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-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Avermectin A1a, 5-O-demethyl-22,23-dihydro-
C48H74O14
UNII-91Y2202OUW
22,23-Dihydroavermectin B(1)a
NCGC00163233-01
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
Avermectin A1a, 5-O-demethyl-22,23-dihydro-; Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran], avermectin A1a deriv.; 22,23-Dihydroavermectin B1a; 5-O-Demethyl-22,23-dihydroavermectin A1a; Dihydroavermectin B1a; Ivermectin B1a
Ivermectin (IVM)
IVM
EINECS 276-046-2
dihydro avermectin Bla
BRN 4643153
H2B1a
Prestwick3_000156
Ivermectin (MK-0933)
BSPBio_000292
SCHEMBL312795
BPBio1_000322
CHEMBL263291
DTXCID303181
CHEBI:94551
HMS2089M09
HMS2095O14
HMS3712O14
WCA82703
Tox21_112034
BDBM50409816
HB1958
MFCD00869511
s1351
AKOS027470116
IVERMECTIN COMPONENT B1A [MI]
AC-6014
AT36525
CCG-220156
NCGC00186639-01
NCGC00186639-03
AS-14167
BI166167
CAS-71827-03-7
HY-126937
AB00513813
CS-0108408
NS00000160
22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN
AB00513813-02
AB00513813-03
AB00513813_04
Avermectin A1a, 22,23-dihydro-5-O-demethyl-
Ivermectin, Antibiotic for Culture Media Use Only
Q-201262
BRD-K24652731-001-02-7
BRD-K85554912-001-05-5
BRD-K85554912-001-06-3
BRD-K85554912-001-08-9
Q27132923
Ivermectin, British Pharmacopoeia (BP) Reference Standard
Ivermectin, European Pharmacopoeia (EP) Reference Standard
Ivermectin, United States Pharmacopeia (USP) Reference Standard
Ivermectin, Pharmaceutical Secondary Standard; Certified Reference Material
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17
-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy
clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside

Computed Descriptors


IUPAC Name (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(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-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES CC[C@H](C)[C@@H]1[C@H](CC[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
Canonical SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
InChI InChI=1S/C48H74O14/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/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/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
InChIKey AZSNMRSAGSSBNP-XPNPUAGNSA-N

Computed Properties

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Molecular Weight 875.1 g/mol
XLogP3 4.1
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 14
Rotatable Bond Count 8
Exact Mass 874.508
Monoisotopic Mass 874.508
Topological Polar Surface Area 170
Heavy Atom Count 62
Formal Charge 0
Complexity 1680
Isotope Atom Count 0
Defined Atom Stereocenter Count 20
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • P - Antiparasitic products, insecticides and repellents
  • P02 - Anthelmintics
  • P02C - Antinematodal agents
  • P02CF - Avermectines|D - Dermatologicals|D010575 - Pesticides
  • D007306 - Insecticides|D000890 - Anti-Infective Agents
  • D000977 - Antiparasitic Agents|D016573 - Agrochemicals

    • 1 pairs of Verified P450 and Ivermectin B1a


    Insect Gene Symbol Validation Reference
    Pediculus humanus CYP6CJ1 X