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Daruisoline

AlkaPlorer ID: AK058528

Synonym: None

IUPAC Name: (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Structure

SMILES: COC1=CC2=C(C=C1O)[C@@H](CC1=CC=C(O)C(OC3=CC=C(C[C@@H]4C5=CC(OC)=C(OC)C=C5CCN4C)C=C3)=C1)N(C)CC2

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InChI: InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

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InChIKey: BURJAQFYNVMZDV-FIRIVFDPSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Gentiana olgae Gentiana Gentianaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 610.7510000000002

TPSA？: 83.86

MolLogP？: 6.459300000000008

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris Canis familiaris Cmax 1700.0 nM 10.1021/np300232b
Cavia porcellus Potassium voltage-gated channel subfamily E member 1 Inhibition 50.0 % 10.1021/np300232b
Homo sapiens A673 GI50 9200.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens A673 LC50 19000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens A673 TGI 13000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1806 GI50 17000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1806 LC50 41000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1806 TGI 27000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1937 GI50 6900.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1937 LC50 18000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC1937 TGI 11000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC70 GI50 8800.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC70 LC50 19000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HCC70 TGI 13000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens HEK293 Activity nan None 10.1021/np300232b
Homo sapiens HERG IC50 9100.0 nM 10.1021/np300232b
Homo sapiens HERG IC50 9600.0 nM 10.1021/np300232b
Homo sapiens HERG Imax 16.7 % 10.1021/np300232b
Homo sapiens HERG Imax 31.1 % 10.1021/np300232b
Homo sapiens HERG Imax 32.2 % 10.1021/np300232b
Homo sapiens HERG Imax 41.6 % 10.1021/np300232b
Homo sapiens HERG Imax 55.1 % 10.1021/np300232b
Homo sapiens HERG Imax 62.1 % 10.1021/np300232b
Homo sapiens HERG Imax 74.8 % 10.1021/np300232b
Homo sapiens HERG Imax 81.2 % 10.1021/np300232b
Homo sapiens HERG Inhibition 18.5 % 10.1021/np300232b
Homo sapiens HERG Inhibition 20.0 % 10.1021/np300232b
Homo sapiens HERG Inhibition nan % 10.1021/np300232b
Homo sapiens HERG TIME 6.333e-06 hr 10.1021/np300232b
Homo sapiens HERG TIME 7.722e-05 hr 10.1021/np300232b
Homo sapiens HERG V1/2 -64.6 mV 10.1021/np300232b
Homo sapiens HERG V1/2 -2.6 mV 10.1021/np300232b
Homo sapiens MDA-MB-231 GI50 13000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens MDA-MB-231 LC50 30000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens MDA-MB-231 TGI 19000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens MDA-MB-453 GI50 9000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens MDA-MB-453 LC50 21000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens MDA-MB-453 TGI 14000.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens SJRH30 GI50 3700.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens SJRH30 LC50 9700.0 nM 10.1021/acs.jnatprod.0c00946
Homo sapiens SJRH30 TGI 6000.0 nM 10.1021/acs.jnatprod.0c00946
Oryctolagus cuniculus Oryctolagus cuniculus Cmax 1700.0 nM 10.1021/np300232b
Oryctolagus cuniculus Potassium voltage-gated channel subfamily E member 1 IC50 52500.0 nM 10.1021/np300232b
Oryctolagus cuniculus Potassium voltage-gated channel subfamily H member 2 Inhibition 50.0 % 10.1021/np300232b
None ADMET IC50 19900.0 nM 10.1021/np300232b
None ADMET Inhibition 39.0 % 10.1021/np300232b

Metabolism Information