Compounds

ALA1789965

Name:
Asiatic Acid Derivative

Mol. Formula:
C48H78O19

M.W.:
959.13

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.03

Polar Surface Area:
315.21

HBA:
19

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA523622

Name:
(1S,2R,4aS,6aS,6bR,9R,10S,12aR)-10-Hydroxy-9-hydroxymethyl-1,2,6a,6b,9,12a-Show More⌵

Mol. Formula:
C30H48O4

M.W.:
472.71

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

Madecassic acid

Name:
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-Trihydroxy-9-hydroxymethyl-1Show More⌵

Mol. Formula:
C30H48O6

M.W.:
504.71

137 activity values

74 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
118.22

HBA:
5

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

Asiatic acid

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-Dihydroxy-9-hydroxymethyl-1,2,6a,Show More⌵

Mol. Formula:
C30H48O5

M.W.:
488.71

130 activity values

56 unique targets

Type:
Small molecule

AlogP:
5.03

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA19724

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,12aR)-10,11-Dihydroxy-9-hydroxymethyl-1,2,6a,6b,9Show More⌵

Mol. Formula:
C39H66O6

M.W.:
630.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.83

Polar Surface Area:
96.22

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA279645

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-Dihydroxy-9-hydroxymethyl-1,2,6a,Show More⌵

Mol. Formula:
C35H56O6

M.W.:
572.83

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
96.22

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA19761

Name:
Asiatic Acid Derivative

Mol. Formula:
C33H52O5

M.W.:
528.77

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.83

Polar Surface Area:
75.99

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA277237

Name:
(1S,2R,4aS,6aS,6bR,12aS)-1,2,6a,6b,9,9,12a-Heptamethyl-1,3,4,5,6,6a,6b,7,8,Show More⌵

Mol. Formula:
C30H48O2

M.W.:
440.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.12

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA19525

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-11-Acetoxy-10-hydroxy-9-hydroxymethyl-1Show More⌵

Mol. Formula:
C32H50O6

M.W.:
530.75

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
104.06

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA19444

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,12aR)-10-Hydroxy-9-hydroxymethyl-1,2,6a,6b,9,12a-Show More⌵

Mol. Formula:
C30H46O5

M.W.:
486.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA276298

Name:
(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-Dihydroxy-9-hydroxymethyl-1,2,6a,Show More⌵

Mol. Formula:
C31H50O5

M.W.:
502.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS