Compounds

ALA4648619

Name:
Crocusatin R; (1S,2R)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-dShow More⌵

Mol. Formula:
C16H28O8

M.W.:
348.39

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-1.73

Polar Surface Area:
139.84

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4648370

Name:
Crosantin O; (3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylShow More⌵

Mol. Formula:
C10H16O4

M.W.:
200.23

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.54

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4648015

Name:
Crocusatin V; 2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxylic acid

Mol. Formula:
C10H12O3

M.W.:
180.20

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.55

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA4647096

Name:
26-hydroxylithocarpic acid B; (5S,8S,9S,10R,13R,14S,17R,20S,24R,25R)-21,24-Show More⌵

Mol. Formula:
C30H48O5

M.W.:
488.71

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.58

Polar Surface Area:
86.99

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4646936

Name:
Crocusatin M

Mol. Formula:
C10H16O3

M.W.:
184.24

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.66

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA4646048

Name:
3beta,16beta,23,24-tetrahydroxy-28-nor-ursane-12,17,19,21-tetraene

Mol. Formula:
C29H42O4

M.W.:
454.65

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.70

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4645883

Name:
Crocusatin S; (S)-3-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylic acidShow More⌵

Mol. Formula:
C16H26O8

M.W.:
346.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-1.17

Polar Surface Area:
136.68

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4645419

Name:
3beta,23,24-trihydroxy-16beta-methoxy-28-nor-ursane-12,17,19,21-tetraene

Mol. Formula:
C30H44O4

M.W.:
468.68

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.35

Polar Surface Area:
69.92

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4644418

Name:
methyl (24Z)-21-hydroxylithocarpic acid N' methyl (24Z)-21,26-dihydroxy-3,4Show More⌵

Mol. Formula:
C31H50O4

M.W.:
486.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.46

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4643962

Name:
Jasminoside B

Mol. Formula:
C16H26O7

M.W.:
330.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.64

Polar Surface Area:
116.45

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4643514

Name:
(4R,5S)-4,5-dihydroxy-7,7-dimethyl-4,5,6,7-tetrahydroisobenzofuran-1(3H)-onShow More⌵

Mol. Formula:
C16H24O9

M.W.:
360.36

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-2.18

Polar Surface Area:
145.91

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4643017

Name:
Crocusatin C

Mol. Formula:
C10H16O2

M.W.:
168.24

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.54

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4642786

Name:
(+)-Crocusatin U; (R)-6-hydroxy-5,5,6-trimethyl-3-oxocyclohex-1-ene-1-carboShow More⌵

Mol. Formula:
C10H14O4

M.W.:
198.22

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.75

Polar Surface Area:
74.60

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4642655

Name:
methyl (24Z)-21,29-dihydroxylithocarpic acid N; methyl (24Z)-21,26,29-trihyShow More⌵

Mol. Formula:
C31H50O5

M.W.:
502.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.43

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4639030

Name:
Crocusatin Q; (1S,2S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-dShow More⌵

Mol. Formula:
C10H18O3

M.W.:
186.25

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.45

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4638852

Name:
(-)-Crocusatin U; (S)-6-hydroxy-5,5,6-trimethyl-3-oxocyclohex-1-ene-1-carboShow More⌵

Mol. Formula:
C10H14O4

M.W.:
198.22

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.75

Polar Surface Area:
74.60

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4638088

Name:
methyl (24Z)-4,21-dihydroxy-4H,28H-lithocarpic acid N; methyl (24Z)-4,21,26Show More⌵

Mol. Formula:
C31H52O5

M.W.:
504.75

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.66

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4638081

Name:
Crocusatin P; (1S,2R)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-dShow More⌵

Mol. Formula:
C10H18O3

M.W.:
186.25

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.45

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4637927

Name:
(24Z)-21-hydroxylithocarpic acid N; (24Z)-21,26-dihydroxy-3,4-seco-cycloartShow More⌵

Mol. Formula:
C30H48O4

M.W.:
472.71

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.37

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4637925

Name:
6'-O-sinapoyljasminoside A

Mol. Formula:
C27H36O11

M.W.:
536.57

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.35

Polar Surface Area:
161.21

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS