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(+)-Bebeerine

AlkaPlorer ID: AK001584

Synonym: '', 'd-Tubocurine', 'Aristolochine(C36 alkaloid)', 'Chondrocurine', "2'-Demethyltubocurarine", 'L-Bebeerine', 'l-Bebeerine', '(-)-Curine', 'Bebeerine', 'Tubocurine', '(+)-Bebeerine', 'l-Curine', 'Hayatine', '(+/-)-Curine', '(-)-Bebeerine', 'Aristolochine', 'd-Chondrocurine', '(+/-)-Bebeerine'

IUPAC Name: (1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

Structure

SMILES: COC1=CC2=C3C=C1OC1=CC(=CC=C1O)C[C@@H]1C4=C(C=C(OC)C(O)=C4OC4=CC=C(C=C4)C[C@H]3N(C)CC2)CCN1C

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InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1

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InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N

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Properties Information

Molecule Weight: 594.708

TPSA？: 83.86

MolLogP？: 6.556400000000007

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero CC50 24650.0 nM None
Chlorocebus sabaeus Vero C1008 CC50 11500.0 nM 10.6019/CHEMBL4651402
Chlorocebus sabaeus Vero C1008 pCC50 4.94 None 10.6019/CHEMBL4651402
Homo sapiens Ataxin-2 Potency 3981.1 nM None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM None
Homo sapiens Delta opioid receptor EC50 44174.0 nM None
Homo sapiens DNA polymerase kappa Potency 50118.7 nM None
Homo sapiens DNA repair protein RAD52 homolog AC50 35210.0 nM None
Homo sapiens Galanin receptor 2 EC50 55700.0 nM None
Homo sapiens Geminin Potency 3162.3 nM None
Homo sapiens Geminin Potency 10322.5 nM None
Homo sapiens Geminin Potency 18356.4 nM None
Homo sapiens HEK293 Potency 9200.0 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 79432.8 nM None
Homo sapiens Huntingtin Potency 1000.0 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 56234.1 nM None
Homo sapiens Microtubule-associated protein tau Potency 14125.4 nM None
Homo sapiens Mu opioid receptor EC50 92447.0 nM None
Homo sapiens Opioid receptors; mu & delta EC50 10209.0 nM None
Homo sapiens Serotonin 5a (5-HT5a) receptor EC50 79156.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 4109.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 4610.9 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 354.8 nM None
Mus musculus Short transient receptor potential channel 4 EC50 1333.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1651.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 2078.7 nM None
Plasmodium falciparum FcB1/Columbia Zinc aminopeptidase IC50 15210.0 nM None
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 5370.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 5370.32 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 10000.0 nM 10.6019/CHEMBL4651402
Trypanosoma brucei brucei Trypanosoma brucei brucei Activity 1.9 % 10.1021/acs.jnatprod.9b00397
Trypanosoma brucei brucei Trypanosoma brucei brucei MIC 3800.0 nM 10.1021/acs.jnatprod.9b00397
None Unchecked EC50 8800.0 nM None
None Unchecked IC50 93390.0 nM None
None Unchecked IC50 143550.0 nM None
None Unchecked Potency 1835.6 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 8199.5 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 23109.3 nM None
None Unchecked Potency 23934.1 nM None

Metabolism Information