Compounds

Type:
Unknown

AlogP:
0.99

Polar Surface Area:
77.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4581908

Name:
7-Ethyl-8-hydroxy-6-methoxy-2,3-dimethylchromone

Mol. Formula:
C14H16O4

M.W.:
248.28

Type:
Unknown

AlogP:
2.69

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4581295

Name:
Helicascolide D

Mol. Formula:
C12H20O4

M.W.:
228.29

Type:
Unknown

AlogP:
0.87

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4572805

Name:
Austin

Mol. Formula:
C27H32O10

M.W.:
516.54

Type:
Unknown

AlogP:
1.67

Polar Surface Area:
134.66

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4554087

Name:
7-hydroxydehydroaustin

Mol. Formula:
C27H30O10

M.W.:
514.53

Type:
Unknown

AlogP:
1.45

Polar Surface Area:
134.66

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4548829

Name:
Helicascolide B

Mol. Formula:
C12H20O3

M.W.:
212.29

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA4544976

Name:
Daldinione E

Mol. Formula:
C15H16O5

M.W.:
276.29

Type:
Unknown

AlogP:
2.05

Polar Surface Area:
76.74

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4543270

Name:
11beta-acetoxyisoaustinone

Mol. Formula:
C27H32O8

M.W.:
484.55

10 activity values

9 unique targets

Type:
Unknown

AlogP:
2.73

Polar Surface Area:
116.20

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4534615

Name:
Dehydroaustinol

Mol. Formula:
C25H28O8

M.W.:
456.49

Type:
Unknown

AlogP:
1.91

Polar Surface Area:
108.36

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4530025

Name:
Peniciisocoumarin F

Mol. Formula:
C14H18O5

M.W.:
266.29

Type:
Unknown

AlogP:
1.73

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4527139

Name:
Peniciisocoumarin H

Mol. Formula:
C14H18O5

M.W.:
266.29

Type:
Unknown

AlogP:
1.52

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4519856

Name:
7-Hydroxy-5-methoxy-2,3-dimethylchromone

Mol. Formula:
C12H12O4

M.W.:
220.22

Type:
Unknown

AlogP:
2.12

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4516737

Name:
Daldinione c

Mol. Formula:
C15H20O4

M.W.:
264.32

Type:
Unknown

AlogP:
2.47

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4476498

Name:
Penicimarin C

Mol. Formula:
C15H20O5

M.W.:
280.32

10 activity values

9 unique targets

Type:
Unknown

AlogP:
2.03

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4472606

Name:
1,2-dihydro-7-hydroxydehydroaustin

Mol. Formula:
C27H34O9

M.W.:
502.56

12 activity values

11 unique targets

Type:
Unknown

AlogP:
2.68

Polar Surface Area:
125.43

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4469721

Name:
Helicascolide A

Mol. Formula:
C12H20O3

M.W.:
212.29

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA4466387

Name:
Daldinione B

Mol. Formula:
C14H18O4

M.W.:
250.29

Type:
Unknown

AlogP:
1.20

Polar Surface Area:
77.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4462828

Name:
(R)-3-(3-hydroxypropyl)-8-hydroxy-3,4-dihydroisocoumarin

Mol. Formula:
C12H14O4

M.W.:
222.24

10 activity values

9 unique targets

Type:
Unknown

AlogP:
1.25

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4456133

Name:
Furanoaustinol

Mol. Formula:
C25H30O9

M.W.:
474.51

Type:
Unknown

AlogP:
1.10

Polar Surface Area:
128.59

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4455166

Name:
4R-(O)-methylsclerone

Mol. Formula:
C11H12O3

M.W.:
192.21