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Corytuberine

AlkaPlorer ID: AK001362

Synonym: None

IUPAC Name: (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol

Structure

SMILES: COC1=C(O)C2=C(C=C1)C[C@H]1C3=C2C(O)=C(OC)C=C3CCN1C

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InChI: InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1

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InChIKey: WHFUDAOCYRYAKQ-LBPRGKRZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Fissistigma oldhamii Fissistigma Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Balaenoptera borealis Balaenoptera Balaenopteridae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Dovyalis hebecarpa Dovyalis Salicaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ixeris repens Ixeris Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Papaver somniferum Papaver Papaveraceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Eremophila oppositifolia Eremophila Scrophulariaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Taxillus yadoriki Taxillus Loranthaceae Santalales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pycnarrhena novoguineensis Pycnarrhena Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pedicularis chinensis Pedicularis Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tylopilus plumbeoviolaceus Tylopilus Boletaceae Boletales Agaricomycetes Basidiomycota Fungi Eukaryota
Aloe microstigma Aloe Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Iris decora Iris Iridaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Magnolia obovata Magnolia Magnoliaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Penicillium vulpinum Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Magnolia officinalis Magnolia Magnoliaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brickellia paniculata Brickellia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 327.38000000000005

TPSA？: 62.16

MolLogP？: 2.867100000000001

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cyclin-dependent kinase 2 IC50 50000.0 nM 10.1016/j.bmcl.2010.01.007
Homo sapiens HeLa IC50 200000.0 nM 10.1016/j.bmc.2017.10.027
Homo sapiens HepG2 IC50 200000.0 nM 10.1016/j.bmc.2017.10.027
Homo sapiens MGC-803 IC50 200000.0 nM 10.1016/j.bmc.2017.10.027
None ADMET CC50 100000.0 nM 10.1016/j.bmc.2006.10.034
None B-cell IC50 21300.0 nM 10.1016/j.bmc.2006.10.034
None T-cell IC50 23200.0 nM 10.1016/j.bmc.2006.10.034
None T-cell Ratio CC50/IC50 4.0 None 10.1016/j.bmc.2006.10.034
None Unchecked Ratio CC50/IC50 4.0 None 10.1016/j.bmc.2006.10.034

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011825 COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O>>COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 RXN-9314
AKRT011881 COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3.C[33S]>>COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 None
AKRT011882 COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3.C[SAH]>>COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 RXN-9315