Compounds

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
68.90

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA497901

Name:
(2S)-5-hydroxy-6,8,10-trimethoxy-2-methyl-4H-2,3-dihydronaphto[2,3-b]-pyranShow More⌵

Mol. Formula:
C17H18O6

M.W.:
318.33

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
74.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA497723

Name:
(2S)-5-hydroxy-6,8-dimethoxy-2-methyl-4H-2,3-dihydronaphto[2,3-b]-pyran-4-oShow More⌵

Mol. Formula:
C16H16O5

M.W.:
288.30

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA497708

Name:
(2S,3S)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-Show More⌵

Mol. Formula:
C18H20O6

M.W.:
332.35

5 activity values

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
74.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA498063

Name:
(2S,3S)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-2,3=dihydronaphtho[2,3-b]-pShow More⌵

Mol. Formula:
C17H18O5

M.W.:
302.33

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA510139

Name:
Citrinin

Mol. Formula:
C13H14O5

M.W.:
250.25

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA464886

Name:
(+)-5-Methoxyhamaudol

Mol. Formula:
C16H18O5

M.W.:
290.31

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
68.90

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA503137

Name:
(+)-Lomatin

Mol. Formula:
C14H14O4

M.W.:
246.26

13 activity values

10 unique targets

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA463635

Name:
(-)-trans-Methylkhellactone

Mol. Formula:
C15H16O5

M.W.:
276.29

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
68.90

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA463444

Name:
(+)-cis-Methylkellactone

Mol. Formula:
C15H16O5

M.W.:
276.29

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
68.90

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA518222

Name:
Isobutyric acid-(3R)-5-methoxy-3,4-dihydro-2,2,8-trimethyl-6-oxo-2H,6H-benzShow More⌵

Mol. Formula:
C20H24O6

M.W.:
360.41

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
74.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA458524

Name:
2-Methylbut-(2Z)-enoic acid(3R)-5-methoxy-3,4-dihydro-2,2,8-trimethyl-6-oxoShow More⌵

Mol. Formula:
C21H24O6

M.W.:
372.42

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
74.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA457257

Name:
jatamansin

Mol. Formula:
C19H20O5

M.W.:
328.36

21 activity values

12 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
65.74

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA512733

Name:
quianhucoumarin D

Mol. Formula:
C18H18O7

M.W.:
346.34

57 activity values

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA463449

Name:
2-methylbut-(2Z)-enoic acid(9R,10R)-10-hydroxy-8,8-dimethyl-9,10-dihydro-2HShow More⌵

Mol. Formula:
C19H20O6

M.W.:
344.36

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
85.97

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA518224

Name:
isobutyric acid(9R,10R)-9-hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2Show More⌵

Mol. Formula:
C18H20O6

M.W.:
332.35

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
85.97

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA464293

Name:
propionic acid(9R,10R)-9-acetoxy-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-Show More⌵

Mol. Formula:
C19H20O7

M.W.:
360.36