Compounds

Type:
Unknown

AlogP:
0.39

Polar Surface Area:
220.13

HBA:
15

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4649050

Name:
5-Hydroxy-7-methoxysaniculamin A; (2S)-5,4'-dihydroxy-7-methoxy-6-(2-hydroxShow More⌵

Mol. Formula:
C21H22O6

M.W.:
370.40

Type:
Unknown

AlogP:
3.29

Polar Surface Area:
96.22

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4648882

Name:
6,6'-Bis(O-2-(trifluoromethyl)phenylacetyl)-alpha,alpha-trehalose

Mol. Formula:
C30H32F6O13

M.W.:
714.56

Type:
Unknown

AlogP:
0.23

Polar Surface Area:
201.67

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4646004

Name:
6,6'-Bis(O-2-trifluoromethyl-4-methylbenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C30H32F6O13

M.W.:
714.56

Type:
Unknown

AlogP:
0.99

Polar Surface Area:
201.67

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4644392

Name:
6,6'-Bis(O-2-trifluoromethyl-4-methoxybenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C30H32F6O15

M.W.:
746.56

Type:
Unknown

AlogP:
0.39

Polar Surface Area:
220.13

HBA:
15

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

6-Prenylapigenin

Name:
6-C-prenylapigenin

Mol. Formula:
C20H18O5

M.W.:
338.36

30 activity values

7 unique targets

Type:
Unknown

AlogP:
4.09

Polar Surface Area:
90.90

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4642639

Name:
Patuletin 3-O-rhamnoside

Mol. Formula:
C22H22O12

M.W.:
478.41

Type:
Unknown

AlogP:
0.50

Polar Surface Area:
199.51

HBA:
12

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4642452

Name:
Lineaflavone A; 5-methoxy-2'',2''-dimethylpyrano[5'',6'':6,7]-8-(E-3-methoxShow More⌵

Mol. Formula:
C27H28O5

M.W.:
432.52

Type:
Unknown

AlogP:
6.09

Polar Surface Area:
57.90

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4642288

Name:
Lineaflavone D; 5-methoxy-2'',2''-dimethylpyrano[5'',6'':6,7]-8-(E-3-methylShow More⌵

Mol. Formula:
C26H24O4

M.W.:
400.47

Type:
Unknown

AlogP:
6.24

Polar Surface Area:
48.67

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4640377

Name:
8''-Acetylobovatin; (2S)-5-hydroxy-2''-methyl-2''-acetoxymethylpyrano[5'',6Show More⌵

Mol. Formula:
C22H20O6

M.W.:
380.40

Type:
Unknown

AlogP:
3.83

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4640230

Name:
6,6'-Bis(O-2-hydroxy-5-trifluoromethylbenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C28H28F6O15

M.W.:
718.51

Type:
Unknown

AlogP:
-0.22

Polar Surface Area:
242.13

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4639194

Name:
6,6'-Bis(O-2-trifluoromethylbenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C28H28F6O13

M.W.:
686.51

Type:
Unknown

AlogP:
0.37

Polar Surface Area:
201.67

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4638648

Name:
6-Methoxygeraldone; 7,4'-dihydroxy-6,3'-dimethoxyflavone

Mol. Formula:
C17H14O6

M.W.:
314.29

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
89.13

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4638384

Name:
6,6'-Bis(O-2-hydroxy-3-trifluoromethylbenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C28H28F6O15

M.W.:
718.51

Type:
Unknown

AlogP:
-0.22

Polar Surface Area:
242.13

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4638144

Name:
benzyl (4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolShow More⌵

Mol. Formula:
C26H22ClN5O3

M.W.:
487.95

3 unique targets

Type:
Unknown

AlogP:
5.01

Polar Surface Area:
90.63

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4637393

Name:
7-O-methyl-6-prenylnaringenin

Mol. Formula:
C21H22O5

M.W.:
354.40

6 activity values

Type:
Unknown

AlogP:
4.32

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4637390

Name:
Lineaflavone C; 5-hydroxy-2'',2''-dimethylpyrano[5'',6'':6,7]-8-(E-3-methylShow More⌵

Mol. Formula:
C25H22O4

M.W.:
386.45

Type:
Unknown

AlogP:
5.94

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4637234

Name:
Lineaflavone B; 5-methoxy-2'',2''-dimethylpyrano[5'',6'':6,7]-8-(Z-3-hydroxShow More⌵

Mol. Formula:
C26H26O5

M.W.:
418.49

Type:
Unknown

AlogP:
5.44

Polar Surface Area:
68.90

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4636804

Name:
6,6'-Bis(O-2,6-di-trifluoromethylbenzoyl)-alpha,alpha-trehalose

Mol. Formula:
C30H26F12O13

M.W.:
822.50

Type:
Unknown

AlogP:
2.41

Polar Surface Area:
201.67

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4635613

Name:
Erylivingstone I

Mol. Formula:
C17H16O6

M.W.:
316.31