Compounds

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
133.52

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4096910

Name:
3beta, 24-dihydroxyolean-12-en-28-O-b-D-glucopyranosyl-oic acid

Mol. Formula:
C36H58O9

M.W.:
634.85

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
156.91

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4092579

Name:
23-hydroxy-betulinic acid

Mol. Formula:
C30H48O4

M.W.:
472.71

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4080417

Name:
(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6aShow More⌵

Mol. Formula:
C30H48O4

M.W.:
472.71

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4070749

Name:
28-O-beta-D-glucopyranosylbetulinic acid

Mol. Formula:
C36H58O8

M.W.:
618.85

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
136.68

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4066780

Name:
23-hydroxy-28-O-beta-D-glucopyranosyl betulinic acid

Mol. Formula:
C36H58O9

M.W.:
634.85

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
156.91

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4064877

Name:
3-O-(beta-D-Glucopyranosyl)-betulinic acid-28-O-beta-D-glucopyranoside

Mol. Formula:
C42H68O13

M.W.:
780.99

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
215.83

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4062123

Name:
24-hydroxyl-28-O-beta-D-glucopyranosylechinocystic acid

Mol. Formula:
C36H58O10

M.W.:
650.85

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
177.14

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2314747

Name:
(+/-)-9,10-Dimethoxy-2,3-dihydroxy-5,6,13,14-tetrahydro-8H-dibenzo[a,g]quinShow More⌵

Mol. Formula:
C19H21NO4

M.W.:
327.38

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
62.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2314746

Name:
(+/-)-5,6,13,14-Tetrahydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-8H-dibShow More⌵

Mol. Formula:
C19H19NO4

M.W.:
325.36

17 activity values

15 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
51.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2314745

Name:
(+/-)-2,3,10-Trimethoxy-9-hydroxy-5,6,13,14-tetrahydro-8H-dibenzo[a,g]quinoShow More⌵

Mol. Formula:
C20H23NO4

M.W.:
341.41

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
51.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2314744

Name:
R-(+)-2,3,10-Trimethoxy-9-beta-D-glucosyl-5,6,13,14-tetrahydro-8H-dibenzo[aShow More⌵

Mol. Formula:
C26H33NO9

M.W.:
503.55

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
130.31

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2314743

Name:
S-(-)-2,3,10-Trimethoxy-9-beta-D-glucosyl-5,6,13,14-tetrahydro-8H-dibenzo[aShow More⌵

Mol. Formula:
C26H33NO9

M.W.:
503.55

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
130.31

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2314742

Name:
R-(+)-5,6,13,14-Tetrahydro-9-beta-D-glucosyl-10-methoxy-2,3-(methylenedi oxShow More⌵

Mol. Formula:
C25H29NO9

M.W.:
487.51

Type:
Small molecule

AlogP:
0.26

Polar Surface Area:
130.31

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2314741

Name:
S-(-)-5,6,13,14-Tetrahydro-9-beta-D-glucosyl-10-methoxy-2,3-(methylenedioxyShow More⌵

Mol. Formula:
C25H29NO9

M.W.:
487.51

Type:
Small molecule

AlogP:
0.26

Polar Surface Area:
130.31

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2314740

Name:
(+/-)-5,6,13,14-Tetrahydro-9-[3-(3-methoxyl-4-acetoxy)phenyl]acryloxy-10-meShow More⌵

Mol. Formula:
C31H29NO8

M.W.:
543.57

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
92.76

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2314739

Name:
(+/-)-5,6,13,14-Tetrahydro-9-(3-phenyl)acryloxy)-10-methoxy-2,3-(methylenedShow More⌵

Mol. Formula:
C28H25NO5

M.W.:
455.51

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2314738

Name:
(+/-)-5,6,13,14-Tetrahydro-9-(2-acetoxy)benzoyloxy-10-methoxy-2,3-(methylenShow More⌵

Mol. Formula:
C28H25NO7

M.W.:
487.51

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
83.53

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2314737

Name:
(+/-)-5,6,13,14-Tetrahydro-9-benzoyloxy-10-methoxy-2,3-(methylenedioxy)-8H-Show More⌵

Mol. Formula:
C26H23NO5

M.W.:
429.47

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2314736

Name:
(+/-)-5,6,13,14-Tetrahydro-9-hexanoyloxy-10-methoxy-2,3-(methylenedioxy)-8HShow More⌵

Mol. Formula:
C25H29NO5

M.W.:
423.51