Compounds

ALA5272588

Name:
Rubroside A

Mol. Formula:
C42H54Cl2N2O16

M.W.:
913.80

Type:
---

AlogP:
0.75

Polar Surface Area:
266.46

HBA:
16

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5271465

Name:
Lepidozenolide

Mol. Formula:
C32H48O7

M.W.:
544.73

Type:
---

AlogP:
6.28

Polar Surface Area:
83.59

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5271270

Name:
3,5-di(benzylidene)-1-(4-(3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl)benzoyl)pipShow More⌵

Mol. Formula:
C35H26N2O5

M.W.:
554.60

Type:
---

AlogP:
6.68

Polar Surface Area:
97.59

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5270843

Name:
14-hydroxyplagiochiline A-15-yl (2E,4E)-dodecadienoate

Mol. Formula:
C28H42O8

M.W.:
506.64

Type:
---

AlogP:
4.69

Polar Surface Area:
100.66

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5270807

Name:
Rinvanil

Mol. Formula:
C26H43NO4

M.W.:
433.63

Type:
---

AlogP:
6.03

Polar Surface Area:
78.79

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA5269541

Name:
1-(3-(benzo[d][1,3]dioxol-5-yl)acryloyl)-3,5-di(benzylidene)piperidin-4-one

Mol. Formula:
C29H23NO4

M.W.:
449.51

Type:
---

AlogP:
5.01

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5268993

Name:
3,5-di(benzylidene)-1-(4-(3-(3,4-dimethylphenyl)-3-oxoprop-1-en-1-yl)benzoyShow More⌵

Mol. Formula:
C37H31NO3

M.W.:
537.66

Type:
---

AlogP:
7.39

Polar Surface Area:
54.45

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5268102

Name:
Rubroside D

Mol. Formula:
C44H56Cl2N2O16

M.W.:
939.84

Type:
---

AlogP:
1.30

Polar Surface Area:
266.46

HBA:
16

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5282279

Name:
Rubroside E

Mol. Formula:
C41H51Cl3N2O16

M.W.:
934.22

Type:
---

AlogP:
0.66

Polar Surface Area:
277.46

HBA:
16

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5282005

Name:
Marsupellone

Mol. Formula:
C15H22O

M.W.:
218.34

Type:
---

AlogP:
3.59

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5281714

Name:
3,5-di(benzylidene)-1-(4-(3-oxo-3-(p-tolyl)prop-1-en-1-yl)benzoyl)piperidinShow More⌵

Mol. Formula:
C36H29NO3

M.W.:
523.63

Type:
---

AlogP:
7.08

Polar Surface Area:
54.45

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA5280987

Name:
3,5-di(benzylidene)-1-(3-(4-methoxyphenyl)acryloyl)piperidin-4-one

Mol. Formula:
C29H25NO3

M.W.:
435.52

Type:
---

AlogP:
5.29

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5280749

Name:
Acetoxymarsupellone

Mol. Formula:
C17H24O3

M.W.:
276.38

Type:
---

AlogP:
3.14

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5279342

Name:
3,5-di(benzylidene)-1-(3-(p-tolyl)acryloyl)piperidin-4-one

Mol. Formula:
C29H25NO2

M.W.:
419.52

Type:
---

AlogP:
5.59

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5277963

Name:
3,5-di(benzylidene)-1-(3-(4-nitrophenyl)acryloyl)piperidin-4-one

Mol. Formula:
C28H22N2O4

M.W.:
450.49

Type:
---

AlogP:
5.19

Polar Surface Area:
80.52

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5277911

Name:
3,5-di(benzylidene)-1-(3-(4-chlorophenyl)acryloyl)piperidin-4-one

Mol. Formula:
C28H22ClNO2

M.W.:
439.94

Type:
---

AlogP:
5.93

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5276461

Name:
Rubroside B

Mol. Formula:
C43H54Cl2N2O16

M.W.:
925.81

Type:
---

AlogP:
0.65

Polar Surface Area:
277.46

HBA:
16

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5276340

Name:
Rubroside C

Mol. Formula:
C42H54Cl2N2O16

M.W.:
913.80

Type:
---

AlogP:
0.75

Polar Surface Area:
266.46

HBA:
16

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5276211

Name:
N,N'-((R,S,S,S,S,12Z,94S,2S,6S,11S,15R,Z)-(disulfanediylbis(methylene))bis(Show More⌵

Mol. Formula:
C50H68N14O16S2

M.W.:
1185.31

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5276150

Name:
Plagiochiline A-15-yl octanoate

Mol. Formula:
C20H28O7

M.W.:
380.44

Type:
---

AlogP:
1.78

Polar Surface Area:
94.59

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS