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Obaberine

AlkaPlorer ID: AK006626

Synonym: None

IUPAC Name: (1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene

Structure

SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=C(C=C(OC)C(OC)=C3OC3=C(OC)C=C4CCN(C)[C@H](C2)C4=C3)CCN1C

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InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1

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InChIKey: FBCXFKWMGIWMJQ-IHLOFXLRSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rothmannia globosa Rothmannia Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sargassum fulvellum Sargassum Sargassaceae Fucales Phaeophyceae None None Eukaryota
Thalictrum minus Thalictrum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Morus alba Morus Moraceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Eleutherococcus divaricatus Eleutherococcus Araliaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Conyza aegyptiaca Conyza Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Doronicum grandiflorum Doronicum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dictyodendrilla cavernosa Dictyodendrilla Dictyodendrillidae Dendroceratida Demospongiae Porifera Metazoa Eukaryota
Stephania erecta Stephania Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Trigonella corniculata Trigonella Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Conus gladiator Conus Conidae Neogastropoda Gastropoda Mollusca Metazoa Eukaryota
Thalictrum lucidum Thalictrum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lithocarpus haipinii Lithocarpus Fagaceae Fagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alstonia venenata Alstonia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sphaerophysa salsula Sphaerophysa Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pycnarrhena longifolia Pycnarrhena Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Oxytropis lanata Oxytropis Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Populus balsamifera Populus Salicaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia characias Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hymenoxys richardsonii Hymenoxys Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Leibnitzia anandria Leibnitzia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cussonia paniculata Cussonia Araliaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Moesziomyces antarcticus Moesziomyces Ustilaginaceae Ustilaginales Ustilaginomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 622.7620000000001

TPSA？: 61.860000000000014

MolLogP？: 7.162400000000009

Number of H-Donors: 0

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A-431 ED50 8.7 ug ml-1 10.1021/np50091a005
Homo sapiens HT-1080 ED50 10.4 ug ml-1 10.1021/np50091a005
Homo sapiens KB ED50 8.6 ug ml-1 10.1021/np50091a005
Homo sapiens KB ED50 13800.0 nM 10.1021/np980144f
Homo sapiens LNCaP ED50 5.0 ug ml-1 10.1021/np50091a005
Homo sapiens SK-MEL-2 ED50 20.0 ug ml-1 10.1021/np50091a005
Homo sapiens ZR-75-1 ED50 1.2 ug ml-1 10.1021/np50091a005
Mus musculus P388 ED50 4.1 ug ml-1 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum ED50 216.0 ng/ml 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum ED50 231.0 ng/ml 10.1021/np50091a005
Plasmodium falciparum Plasmodium falciparum IC50 347.0 nM 10.1021/np980144f
Plasmodium falciparum Plasmodium falciparum IC50 371.0 nM 10.1021/np980144f
Rattus norvegicus Dopamine transporter IC50 3900.0 nM 10.1021/np50124a001
None ADMET ED50 2.6 ug ml-1 10.1021/np50091a005
None ADMET ED50 4.6 ug ml-1 10.1021/np50091a005
None ADMET ED50 10.8 ug ml-1 10.1021/np50091a005
None ADMET ED50 20.0 ug ml-1 10.1021/np50091a005
None Unchecked Ratio ED50 11.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 12.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 17.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 18.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 19.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 20.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 21.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 22.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 23.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 37.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 38.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 40.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 42.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 45.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 47.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 48.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 50.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 87.0 None 10.1021/np50091a005
None Unchecked Ratio ED50 93.0 None 10.1021/np50091a005
None Unchecked Ratio IC50 7.3 None 10.1021/np50124a001
None Unchecked Ratio IC50 10.0 None 10.1021/np50124a001
None Unchecked Selectivity Index 37.0 None 10.1021/np980144f
None Unchecked Selectivity Index 40.0 None 10.1021/np980144f

Metabolism Information