Showing entry for (-)-Demecolcine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0024985
Compound Name(-)-Demecolcine
Structure
FormulaC21H25NO5
InchiKeyNNJPGOLRFBJNIW-HNNXBMFYSA-N
SMILESCN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
InchiInChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
IUPAC(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Molecular Weight371.17
Pubchem Id220401
Chembl IdCHEMBL312862
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB LON
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
P02554 BXGT005892 Tubulin beta chain reviewed - - - - -
Binding DB 50014872
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT022338 Nuclear receptor coactivator 3 reviewed Kinase NCOA3 - >35895 - -
reviewed BXGT006444 Tegument protein VP16 reviewed UL48 - >35895 - -
reviewed BXGT013598 Nuclear receptor coactivator 1 reviewed Kinase NCOA1 - >35895 - -
reviewed BXGT010897 Nuclear receptor subfamily 0 group B member 1 reviewed Nuclear receptor NR0B1 - >834.47 - -
reviewed BXGT013335 Steroidogenic factor 1 reviewed Nuclear receptor NR5A1 - >67595 - -
reviewed BXGT021413 Nuclear receptor subfamily 1 group I member 2 reviewed Nr1i2 - - - 90
reviewed BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 - - - 12600
reviewed BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 - - - 14100
reviewed BXGT016212 Tubulin beta-2B chain reviewed TUBB2B - 2400 - -
CHEMBL CHEMBL312862
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
Q6B856 BXGT016212 Tubulin beta-2B chain reviewed - TUBB2B IC50 '=' 2400 nM
P25094 BXGT009014 Peripheral myelin protein 22 reviewed - Pmp22 Potency - 80 nM
P56560 BXGT011180 Amine oxidase [flavin-containing] B reviewed - MAOB Activity - - -
Q9BUF5 BXGT020135 Tubulin beta-6 chain reviewed Cellular structure TUBB6 Tubulin binding '=' 93 %
Q9BVA1 BXGT020142 Tubulin beta-2B chain reviewed - TUBB2B Tubulin binding '=' 93 %
Q13885 BXGT013400 Tubulin beta-2A chain reviewed Cellular structure TUBB2A Tubulin binding '=' 93 %
Q6PEY2 BXGT016465 Tubulin alpha-3E chain reviewed Cellular structure TUBA3E Tubulin binding '=' 93 %
Q9BQE3 BXGT020109 Tubulin alpha-1C chain reviewed Cellular structure TUBA1C Tubulin binding '=' 93 %
P68363 BXGT011594 Tubulin alpha-1B chain reviewed Cellular structure TUBA1B Tubulin binding '=' 93 %
P07437 BXGT006624 Tubulin beta chain reviewed Cellular structure TUBB Tubulin binding '=' 93 %
Q3ZCM7 BXGT014551 Tubulin beta-8 chain reviewed - TUBB8 Tubulin binding '=' 93 %
P04350 BXGT006193 Tubulin beta-4A chain reviewed Cellular structure TUBB4A Tubulin binding '=' 93 %
Q71U36 BXGT016705 Tubulin alpha-1A chain reviewed Cellular structure TUBA1A Tubulin binding '=' 93 %
Q13509 BXGT013366 Tubulin beta-3 chain reviewed Cellular structure TUBB3 Tubulin binding '=' 93 %
P68366 BXGT011595 Tubulin alpha-4A chain reviewed Cellular structure TUBA4A Tubulin binding '=' 93 %
P0DPH7 BXGT007527 Tubulin alpha-3C chain reviewed - TUBA3C Tubulin binding '=' 93 %
Q9H4B7 BXGT020475 Tubulin beta-1 chain reviewed Cellular structure TUBB1 Tubulin binding '=' 93 %
P68371 BXGT011597 Tubulin beta-4B chain reviewed Cellular structure TUBB4B Tubulin binding '=' 93 %
P21398 BXGT008645 Amine oxidase [flavin-containing] A reviewed - MAOA Activity - - -
P25094 BXGT009014 Peripheral myelin protein 22 reviewed - Pmp22 Potency - 177 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 32 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 103 nM
P51843 BXGT010897 Nuclear receptor subfamily 0 group B member 1 reviewed Nuclear receptor NR0B1 IC50 '>' 834 nM
Q9R1A7 BXGT021413 Nuclear receptor subfamily 1 group I member 2 reviewed - Nr1i2 EC50 '=' 90 nM
Q06710 BXGT012887 Paired box protein Pax-8 reviewed - PAX8 AC50 '<' 260 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 Efficacy '=' 51 %
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 Activity - - -
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 75 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 118 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 20 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 237 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 130 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 112 nM
Q9R1A7 BXGT021413 Nuclear receptor subfamily 1 group I member 2 reviewed - Nr1i2 Efficacy '=' 103 %
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 EC50 '=' 12600 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 167 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 EC50 '=' 14100 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 Efficacy '=' 103 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01453 Phragmites australis Phragmites australis Medicinal Plant
BXGF02003 Scoparia dulcis Scoparia dulcis Medicinal Plant
BXGF03771 Colchicum brachyphyllum Colchicum brachyphyllum Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease