ID: ALA4296516
Type: CELL-LINE
ALA ID | Relationship | Pref Name | Target Type |
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Name | Specifications | Species reactivity | species | Application | View Details |
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Name:
biochenin A 7-O-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside]
Mol. Formula:
C27H30O14
M.W.:
578.52
Type:
Small molecule
AlogP:
-1.18
Polar Surface Area:
217.97
HBA:
14
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.17
Name:
biochenin A 7-O-[beta-D-apiofuranosyl-(1->5)-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside]
Mol. Formula:
C32H38O18
M.W.:
710.64
Type:
Small molecule
AlogP:
-2.72
Polar Surface Area:
276.89
HBA:
18
HBD:
9
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.10
Name:
caviunin 7-O-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside]
Mol. Formula:
C30H36O17
M.W.:
668.60
Type:
Small molecule
AlogP:
-1.16
Polar Surface Area:
245.66
HBA:
17
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.13
Name:
(E)-4-methoxy-2-(3,4-dihydroxybenzylidene)-4-oxobutanoic acid
Mol. Formula:
C12H12O6
M.W.:
252.22
Type:
Small molecule
AlogP:
1.13
Polar Surface Area:
104.06
HBA:
5
HBD:
3
#RO5 Violations:
0
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.42
Name:
(2S)-2,6-diamino-N-[(5R,8S,11S,14S,17S,20R)-5-{[(1S)-1-carbamoylethyl]carbamoyl}-17-(carbamoylmethyl)-8,14-bis[(1R)-1-hydroxyethyl]-11-methyl-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-trien-20-yl]hexanamide
Mol. Formula:
C38H61N11O11S2
M.W.:
912.11
Type:
Small molecule
AlogP:
-4.82
Polar Surface Area:
382.38
HBA:
15
HBD:
13
#RO5 Violations:
3
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.07
Name:
(4R,7S,10S,13S,16S,19R)-N-((S)-1-amino-1-oxopropan-2-yl)-16-(2-amino-2-oxoethyl)-19-((S)-2,6-diaminohexanamido)-7,13-bis((R)-1-hydroxyethyl)-10-methyl-6,9,12,15,18-pentaoxo-1,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22-icosahydrobenzo[v][1,20,4,7,10,13,16]dithiapentaazacyclotetracosine-4-carboxamide
Mol. Formula:
C38H61N11O11S2
M.W.:
912.11
Type:
Small molecule
AlogP:
-4.82
Polar Surface Area:
382.38
HBA:
15
HBD:
13
#RO5 Violations:
3
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.08
Name:
(6R,9S,12S,15S,18S,21R)-N-((S)-1-amino-1-oxopropan-2-yl)-18-(2-amino-2-oxoethyl)-21-((S)-2,6-diaminohexanamido)-9,15-bis((R)-1-hydroxyethyl)-12-methyl-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentaazacyclodocosane-6-carboxamide
Mol. Formula:
C32H57N11O11S2
M.W.:
836.01
Type:
Small molecule
AlogP:
-6.52
Polar Surface Area:
382.38
HBA:
15
HBD:
13
#RO5 Violations:
3
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.08