Showing entry for Cucurbitacin I


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0013881
Compound NameCucurbitacin I
Structure
FormulaC30H42O7
InchiKeyNISPVUDLMHQFRQ-MKIKIEMVSA-N
SMILESOC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C
InchiInChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
IUPAC(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Molecular Weight514.29
Pubchem Id5281321
Chembl IdCHEMBL387737
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 n.a
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
Binding DB n.a
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
CHEMBL CHEMBL387737
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
P20701 BXGT008591 Integrin alpha-L reviewed - ITGAL IC50 '=' 950 nM
Q04759 BXGT012781 Protein kinase C theta type reviewed Kinase PRKCQ Activity - - -
Q15139 BXGT013546 Serine/threonine-protein kinase D1 reviewed Kinase PRKD1 Activity - - -
P24723 BXGT008989 Protein kinase C eta type reviewed Kinase PRKCH Activity - - -
Q02156 BXGT012639 Protein kinase C epsilon type reviewed Kinase PRKCE Activity - - -
Q05513 BXGT012820 Protein kinase C zeta type reviewed Kinase PRKCZ Activity - - -
P05771 BXGT006384 Protein kinase C beta type reviewed Kinase PRKCB Activity - - -
Q05655 BXGT012832 Protein kinase C delta type reviewed Kinase PRKCD Activity - - -
P05129 BXGT006322 Protein kinase C gamma type reviewed Kinase PRKCG Activity - - -
P17252 BXGT008294 Protein kinase C alpha type reviewed Kinase PRKCA Activity - - -
P41743 BXGT010270 Protein kinase C iota type reviewed Kinase PRKCI Activity - - -
O94806 BXGT005335 Serine/threonine-protein kinase D3 reviewed Kinase PRKD3 Activity - - -
P23528 BXGT008879 Cofilin-1 reviewed - CFL1 Activity - - -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition - - -
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition - - -
P53667 BXGT011008 LIM domain kinase 1 reviewed Kinase LIMK1 Activity - - -
P53671 BXGT011009 LIM domain kinase 2 reviewed Kinase LIMK2 Activity - - -
P31939 BXGT009584 Bifunctional purine biosynthesis protein PURH reviewed Enzyme ATIC Activity - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF02277 Iberis amara Iberis amara Medicinal Plant
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