Compounds

Type:
---

AlogP:
5.88

Polar Surface Area:
150.59

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5176212

Name:
((1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8R,8aS)-3,3a,6b-trihydroxy-1,1,5,7-tetrShow More⌵

Mol. Formula:
C48H72O11

M.W.:
825.09

Type:
---

AlogP:
7.59

Polar Surface Area:
169.19

HBA:
11

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5076914

Name:
1-(4-bromophenyl)-3-(2-oxo-1-phenylpyrrolidin-3-yl)urea

Mol. Formula:
C17H16BrN3O2

M.W.:
374.24

21 activity values

5 unique targets

Type:
Unknown

AlogP:
3.38

Polar Surface Area:
61.44

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4776209

Name:
1-(2-hydroxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

Mol. Formula:
C18H18O2

M.W.:
266.34

Type:
Unknown

AlogP:
4.21

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4743650

Name:
Linderaggredin C

Mol. Formula:
C17H18O5

M.W.:
302.33

Type:
Unknown

AlogP:
2.24

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4646416

Name:
19-hydroxy-13-oxo-15,16-dinor-entlabda-8(17)-ene

Mol. Formula:
C18H30O2

M.W.:
278.44

Type:
Unknown

AlogP:
4.13

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4592392

Name:
Sinulerectol A

Mol. Formula:
C21H26O8

M.W.:
406.43

Type:
Unknown

AlogP:
1.35

Polar Surface Area:
111.66

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4580053

Name:
sinularectin

Mol. Formula:
C20H25ClO10

M.W.:
460.86

Type:
Unknown

AlogP:
-0.41

Polar Surface Area:
141.12

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4573378

Name:
ineleganolide

Mol. Formula:
C19H22O5

M.W.:
330.38

Type:
Unknown

AlogP:
1.69

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4527440

Name:
Sinulerectol C

Mol. Formula:
C20H32O4

M.W.:
336.47

5 activity values

Type:
Unknown

AlogP:
4.41

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4514608

Name:
Sinulerectol B

Mol. Formula:
C20H24O9

M.W.:
408.40

Type:
Unknown

AlogP:
0.02

Polar Surface Area:
128.73

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4468838

Name:
(1S,3S,9R,13S)-9-Isopropenyl-1-methyl-4,16-dioxa-tricyclo[11.2.1.1(3,6)]hepShow More⌵

Mol. Formula:
C19H24O5

M.W.:
332.40

Type:
Unknown

AlogP:
2.68

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4457456

Name:
Lawsonaphthoate A

Mol. Formula:
C13H12O4

M.W.:
232.24

Type:
Unknown

AlogP:
2.46

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4452020

Name:
Sinulerectadione

Mol. Formula:
C17H26O3

M.W.:
278.39

6 activity values

3 unique targets

Type:
Unknown

AlogP:
3.63

Polar Surface Area:
46.67

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4218806

Name:
6-methoxy-kaempferol 3-O-beta-D-galactopyranoside

Mol. Formula:
C22H22O12

M.W.:
478.41

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
199.51

HBA:
12

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4217856

Name:
Spinacetin 3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside

Mol. Formula:
C29H34O18

M.W.:
670.57

Type:
Small molecule

AlogP:
-2.75

Polar Surface Area:
287.89

HBA:
18

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4217625

Name:
Dragonin B

Mol. Formula:
C35H34O8

M.W.:
582.65

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
111.52

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4217347

Name:
18-Hydroxylabda-8(17),13(E)-dien-15-oic acid

Mol. Formula:
C20H32O3

M.W.:
320.47

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4216736

Name:
Patuletin 3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside

Mol. Formula:
C28H32O18

M.W.:
656.55

Type:
Small molecule

AlogP:
-3.06

Polar Surface Area:
298.89

HBA:
18

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4216384

Name:
Spinacetin 3-O-beta-D-galactopyranosyl-7-O-(6'''-O-feruloyl)-beta-D-glucopyShow More⌵

Mol. Formula:
C39H42O21

M.W.:
846.74