Compounds

Type:
Unknown

AlogP:
-2.10

Polar Surface Area:
262.36

HBA:
16

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4469051

Name:
Susaroyside E

Mol. Formula:
C36H44O21

M.W.:
812.73

Type:
Unknown

AlogP:
-4.28

Polar Surface Area:
341.51

HBA:
21

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4440427

Name:
Susaroyside B

Mol. Formula:
C36H44O20

M.W.:
796.73

Type:
Unknown

AlogP:
-3.98

Polar Surface Area:
321.28

HBA:
20

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4439156

Name:
Susaroyside D

Mol. Formula:
C36H44O20

M.W.:
796.73

Type:
Unknown

AlogP:
-3.98

Polar Surface Area:
321.28

HBA:
20

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4438168

Name:
Susaroyside C

Mol. Formula:
C36H44O21

M.W.:
812.73

Type:
Unknown

AlogP:
-4.28

Polar Surface Area:
341.51

HBA:
21

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4162897

Name:
O-Methyl nakafuran-8 lactone

Mol. Formula:
C17H24O3

M.W.:
276.38

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3342221

Name:
3-(benzenesulfonyl)-4-{4-[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-17-carbShow More⌵

Mol. Formula:
C41H46N2O19S

M.W.:
902.88

5 activity values

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
305.60

HBA:
19

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3342220

Name:
3-(benzenesulfonyl)-4-{4-[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-16-{[4-Show More⌵

Mol. Formula:
C57H62N4O27S2

M.W.:
1299.26

18 activity values

3 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3342219

Name:
3-(benzenesulfonyl)-4-{4-[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-17-carbShow More⌵

Mol. Formula:
C41H46N2O19S

M.W.:
902.88

4 activity values

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
305.60

HBA:
19

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3342218

Name:
4-phenyl-3-[4-({[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9Show More⌵

Mol. Formula:
C41H42N2O14

M.W.:
786.79

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
228.09

HBA:
15

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3342217

Name:
3-(benzenesulfonyl)-4-(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trShow More⌵

Mol. Formula:
C37H42N2O16S

M.W.:
802.81

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
262.23

HBA:
17

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3342216

Name:
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-3-[(Show More⌵

Mol. Formula:
C25H30O11

M.W.:
506.50

4 activity values

Type:
Small molecule

AlogP:
0.43

Polar Surface Area:
176.89

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3342215

Name:
3-(4-{[(4-oxo-4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-Show More⌵

Mol. Formula:
C41H42N2O16

M.W.:
818.79

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
254.39

HBA:
17

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3342214

Name:
3-(benzenesulfonyl)-4-{4-[(4-oxo-4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-1Show More⌵

Mol. Formula:
C37H42N2O18S

M.W.:
834.81

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
288.53

HBA:
19

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3342213

Name:
3-[4-({[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-17-(methoxycarShow More⌵

Mol. Formula:
C42H44N2O14

M.W.:
800.81

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
217.09

HBA:
15

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3342212

Name:
3-(4-{[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-17-(methoxShow More⌵

Mol. Formula:
C46H48N2O17

M.W.:
900.89

4 activity values

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
260.46

HBA:
18

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3342211

Name:
3-(benzenesulfonyl)-4-(4-{[2-({[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-Show More⌵

Mol. Formula:
C46H48N2O19S

M.W.:
964.95

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
294.60

HBA:
20

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3342210

Name:
3-(benzenesulfonyl)-4-{4-[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dShow More⌵

Mol. Formula:
C42H48N2O19S

M.W.:
916.91

14 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
294.60

HBA:
20

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2312793

Name:
6,6'-Bis-O-(4-nonyltridecanoyl)-alpha,alpha'-trehalose

Mol. Formula:
C56H106O13

M.W.:
987.45

1 activity values

Type:
Small molecule

AlogP:
11.06

Polar Surface Area:
201.67

HBA:
13

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
44

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA2312792

Name:
6,6'-Bis-O-(4-octyldodecanoyl)-alpha,alpha'-trehalose

Mol. Formula:
C52H98O13

M.W.:
931.34

1 activity values