Compounds

ALA1077925

Name:
4-((2aS,2a1R,5aS,6R,7R,8aR)-6-hydroxy-2a,5a,7-trimethyl-2-oxodecahydro-2H-nShow More⌵

Mol. Formula:
C18H28O5

M.W.:
324.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1080254

Name:
Marrulactone

Mol. Formula:
C18H26O4

M.W.:
306.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1079136

Name:
Marrulibanoside

Mol. Formula:
C20H28O5

M.W.:
348.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1080253

Name:
(16S*)-(9alpha-16alpha),(15-16alpha)-diepoxy-13beta,14beta-dihydroxy-15R-etShow More⌵

Mol. Formula:
C22H34O7

M.W.:
410.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
94.45

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1079715

Name:
(1''S,3R,4''R,5'R,6''R,8''S,12''R)-1'',6'',8''-trimethyldispiro[bis(oxolaneShow More⌵

Mol. Formula:
C20H28O5

M.W.:
348.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1079714

Name:
(1''S,3S,4''R,5'R,6''R,8''S,12''R)-1'',6'',8''-trimethyldispiro[bis(oxolaneShow More⌵

Mol. Formula:
C20H28O5

M.W.:
348.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1079033

Name:
4-(2-((1R,2R,4R,4aS,8aS)-1,4-dihydroxy-2,5,5,8a-tetramethyldecahydronaphthaShow More⌵

Mol. Formula:
C20H32O4

M.W.:
336.47

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1078070

Name:
13,15-diepicyllenin A

Mol. Formula:
C20H30O5

M.W.:
350.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1078069

Name:
13-epicyllenin A

Mol. Formula:
C20H30O5

M.W.:
350.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1078156

Name:
(1''S,3R,4''R,5S,5'R,6''R,8''S,12''R)-5-hydroxy-1'',6'',8''-trimethyldispirShow More⌵

Mol. Formula:
C20H30O5

M.W.:
350.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1078062

Name:
(1''S,3R,4''R,5R,5'R,6''R,8''S,12''R)-5-hydroxy-1'',6'',8''-trimethyldispirShow More⌵

Mol. Formula:
C20H30O5

M.W.:
350.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1078053

Name:
(2R,2a'S,2a1'R,5a'S,7'R,8a'R)-2a',5a',7'-trimethyloctahydro-3H-spiro[furan-Show More⌵

Mol. Formula:
C17H24O4

M.W.:
292.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.64

DETAILS