Compounds

Type:
Unknown

AlogP:
-2.92

Polar Surface Area:
124.29

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4644490

Name:
Moricitrin B; (7R,8S,7'R,8'S,7''S,8''S,7'''S,8'''S)-7,9':7',9:4,7'':4',7'''Show More⌵

Mol. Formula:
C36H34O12

M.W.:
658.66

8 activity values

Type:
Unknown

AlogP:
4.33

Polar Surface Area:
176.76

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4643758

Name:
Sanggenon C

Mol. Formula:
C40H36O12

M.W.:
708.72

4 activity values

3 unique targets

Type:
Unknown

AlogP:
6.25

Polar Surface Area:
214.44

HBA:
12

HBD:
8

#RO5 Violations:
4

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4643490

Name:
N-[(2R,3R,4R,5R,6S)-2-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-3-piperidyl]acShow More⌵

Mol. Formula:
C15H22N2O4

M.W.:
294.35

2 activity values

Type:
Unknown

AlogP:
-1.21

Polar Surface Area:
101.82

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4642130

Name:
4-(4-piperazin-1-ylpyrido[2,3]thieno[2,4-d]pyrimidin-7-yl)morpholine

Mol. Formula:
C17H20N6OS

M.W.:
356.46

3 activity values

Type:
Unknown

AlogP:
1.49

Polar Surface Area:
66.41

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4642119

Name:
18beta-glycyrrhetinic acid

Mol. Formula:
C30H46O5

M.W.:
486.69

2 activity values

Type:
Unknown

AlogP:
5.39

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4641934

Name:
Isogloisiphone B

Mol. Formula:
C6H10O4

M.W.:
146.14

Type:
Unknown

AlogP:
-0.69

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4641100

Name:
Emodinol

Mol. Formula:
C30H48O5

M.W.:
488.71

Type:
Unknown

AlogP:
5.18

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4640728

Name:
(7S,8S,7'R,8'R)-Isoamericanol B; (7''E)-(7S,8S,7'R,8'R)-3,4,9,9',9''-pentahShow More⌵

Mol. Formula:
C27H26O9

M.W.:
494.50

7 activity values

Type:
Unknown

AlogP:
2.85

Polar Surface Area:
138.07

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4638468

Name:
4-(2-chloro-4-piperazin-1-yl-pyrido[2,3]thieno[2,4-b]pyrimidin-7-yl)morpholShow More⌵

Mol. Formula:
C17H19ClN6OS

M.W.:
390.90

Type:
Unknown

AlogP:
2.14

Polar Surface Area:
66.41

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4636276

Name:
Methyl-(8-piperazin-1-yl-1,2,3,4-te trahydro-7-thia-6,9,10,11-tetraaza-benzShow More⌵

Mol. Formula:
C17H21N7S

M.W.:
355.47

3 activity values

Type:
Unknown

AlogP:
1.96

Polar Surface Area:
78.86

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4635330

Name:
Moricitrin A; (7R,8S,7'R,8'S,7''R,8''R,7'''R,8'''R)-7,9':7',9:3,7'':3',7'''Show More⌵

Mol. Formula:
C36H34O12

M.W.:
658.66

8 activity values

Type:
Unknown

AlogP:
4.33

Polar Surface Area:
176.76

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4633555

Name:
Americanol B; (7''E)-(7R,8R,7'S,8'S)-3,4,9,9',9''-pentahydroxy-7,4':7',4''-Show More⌵

Mol. Formula:
C27H26O9

M.W.:
494.50

8 activity values

Type:
Unknown

AlogP:
2.85

Polar Surface Area:
138.07

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2368379

Name:
(1S,3S,4S)-3,4,5-Trihydroxy-6-{4-[9-((2R,4R,5R)-4-hydroxy-5-hydroxymethyl-tShow More⌵

Mol. Formula:
C31H31N6NaO15

M.W.:
750.61

4 activity values

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
300.44

HBA:
18

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA447788

Name:
Sodium salt (3S,5S,6S)-3,4,5-trihydroxy-6-[2-nitro-4-(6-phenoxy-9H-purin-2-Show More⌵

Mol. Formula:
C26H23N6NaO12

M.W.:
634.49

4 activity values