Type:
UnknownAlogP:
8.26Polar Surface Area:
181.80HBA:
10HBD:
6#RO5 Violations:
3#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.05DETAILS
Type:
UnknownAlogP:
2.28Polar Surface Area:
76.02HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.59DETAILS
ALA4229254Name:
(1S,3E,7Z,11S,12S)-12-hydroxy-dolabella-3,7-dien-6-oneMol. Formula:
C20H32O2M.W.:
304.47Type:
Small moleculeAlogP:
4.83Polar Surface Area:
37.30HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.70DETAILS
ALA4226508Name:
(1S,3E,7E,11S,12S)-12-hydroxy-dolabella-3,7-dien-6-oneMol. Formula:
C21H34O2M.W.:
318.50Type:
Small moleculeAlogP:
5.07Polar Surface Area:
37.30HBA:
2HBD:
1#RO5 Violations:
1#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.69DETAILS
SEMBLName:
(S)-beta-salicyloylamino-alpha-exo-methylene-gamma-butyrolactoneMol. Formula:
C12H11NO4M.W.:
233.22Type:
Small moleculeAlogP:
0.60Polar Surface Area:
75.63HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.58DETAILS-
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS -
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS -
Type:
Small moleculeAlogP:
5.87Polar Surface Area:
55.84HBA:
5HBD:
---#RO5 Violations:
2#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.46DETAILS -
Type:
Small moleculeAlogP:
3.46Polar Surface Area:
86.61HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.63DETAILS - ALA2332222
Name:
methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglateMol. Formula:
C29H28O9M.W.:
520.53Type:
Small moleculeAlogP:
3.51Polar Surface Area:
101.91HBA:
9HBD:
1#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.49DETAILS - ALA2332221
Name:
8beta-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglaolMol. Formula:
C27H26O7M.W.:
462.50Type:
Small moleculeAlogP:
4.11Polar Surface Area:
75.61HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.61DETAILS -
Type:
Small moleculeAlogP:
4.39Polar Surface Area:
66.38HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.60DETAILS - Kaempferol 5，7，4'-trimethyl ether
Name:
5,7,4'-tri-O-methylkaempferolMol. Formula:
C18H16O6M.W.:
328.32Type:
Small moleculeAlogP:
3.19Polar Surface Area:
78.13HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.79DETAILS -
Type:
Small moleculeAlogP:
7.39Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.41DETAILS -
Type:
Small moleculeAlogP:
5.08Polar Surface Area:
80.92HBA:
4HBD:
4#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.42DETAILS -
Type:
Small moleculeAlogP:
1.68Polar Surface Area:
57.53HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.77DETAILS -
Type:
Small moleculeAlogP:
7.00Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.43DETAILS -
Type:
Small moleculeAlogP:
6.13Polar Surface Area:
49.69HBA:
3HBD:
2#RO5 Violations:
1#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.49DETAILS -
Type:
Small moleculeAlogP:
6.32Polar Surface Area:
57.53HBA:
3HBD:
2#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.49DETAILS -
Type:
Small moleculeAlogP:
2.91Polar Surface Area:
155.81HBA:
9HBD:
5#RO5 Violations:
1#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.14DETAILS
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