Compounds

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2335707

Name:
5-(hydroxymethyl)-3-methoxy-4-(methoxymethyl)-2-me
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Mol. Formula:
C11H16O4

M.W.:
212.24

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA501733

Name:
(5S,9S,10R)-8-chloro-5,9-dihydroxy-10-methyl-9,10-
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Mol. Formula:
C10H13ClO4

M.W.:
232.66

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA503094

Name:
curvulide B1/B2

Mol. Formula:
C10H12O4

M.W.:
196.20

Type:
Small molecule

AlogP:
0.17

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA517659

Name:
Modiolide A

Mol. Formula:
C10H14O4

M.W.:
198.22

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA472013

Name:
(2S,7S,8S)-sarcophytoxide

Mol. Formula:
C20H30O2

M.W.:
302.46

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
21.76

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA481259

Name:
15alpha-Hydroxy-14-aldehyde probotryan-4 (5)-ene

Mol. Formula:
C15H22O2

M.W.:
234.34

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA505484

Name:
7-Hydroxy-10-dehydroxydeacetyldihydrobotrydial-1(1
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Mol. Formula:
C15H22O3

M.W.:
250.34

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA482040

Name:
4,10-Didehydroxy-7-hydroxydeacetyldihydrobotrydial
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Mol. Formula:
C15H22O2

M.W.:
234.34

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA520604

Name:
7,10-Dihydroxydeacetyldihydrobotrydial-1(10)-ene

Mol. Formula:
C15H24O4

M.W.:
268.35

Type:
Small molecule

AlogP:
1.06

Polar Surface Area:
69.92

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA517702

Name:
7-Hydroxydeacetylbotryenalol

Mol. Formula:
C15H24O4

M.W.:
268.35

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
77.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA447704

Name:
7-Hydroxy-10-dehydroxydehydrodihydrobotrydial

Mol. Formula:
C15H20O2

M.W.:
232.32

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA480077

Name:
7-Hydroxy-10-ethoxydehydrodihydrobotrydia

Mol. Formula:
C17H24O3

M.W.:
276.38

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.90

DETAILS

ALA480076

Name:
7-Hydroxy-10-methoxydehydrodihydrobotrydial

Mol. Formula:
C16H22O3

M.W.:
262.35

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA447574

Name:
7,10-Dihydroxydehydrodihydrobotrydia

Mol. Formula:
C15H20O3

M.W.:
248.32

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA481637

Name:
7-Hydroxy-10-oxodehydrodihydrobotrydial

Mol. Formula:
C15H18O3

M.W.:
246.31

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA481636

Name:
deacetyldihydrobotrydial

Mol. Formula:
C16H28O3

M.W.:
268.40

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA480067

Name:
7-Acetyl-10-methoxydeacetyldihydrobotrydial

Mol. Formula:
C21H34O6

M.W.:
382.50

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA506010

Name:
7-hydroxy-10-methoxydeacetyldihydrobotrydial

Mol. Formula:
C17H30O4

M.W.:
298.42