Ingredient ID: NPC96603
Formula: C20H23NO4
Ingredient ID: NPC88168
Formula: C18H22O6
Ingredient ID: NPC81246
Formula: C20H25NO4
Ingredient ID: NPC63034
Formula: C20H20O6
Ingredient ID: NPC58438
Formula: C20H22O6
Ingredient ID: NPC57512
Formula: C20H19NO4.ClH
Ingredient ID: NPC5687
Formula: C18H20O6
Ingredient ID: NPC50864
Formula: C20H19NO4
Ingredient ID: NPC44577
Formula: C20H20O6
Ingredient ID: NPC44101
Formula: C19H17NO4
Ingredient ID: NPC428
Formula: C19H23NO4
Ingredient ID: NPC37409
Formula: C20H22O6
Ingredient ID: NPC34861
Formula: C21H25NO4
Ingredient ID: NPC34216
Formula: C18H24O7
Ingredient ID: NPC306344
Formula: C17H24O10
Ingredient ID: NPC299059
Formula: C17H24O10
Ingredient ID: NPC291647
Formula: C19H23NO4
Ingredient ID: NPC291497
Formula: C30H53N5O7
Ingredient ID: NPC27435
Formula: C20H22O7
Ingredient ID: NPC260268
Formula: C27H44O7
Ingredient ID: NPC259732
Formula: C21H25NO4
Ingredient ID: NPC255677
Formula: C17H24O10
Ingredient ID: NPC250714
Formula: C20H22O6
Ingredient ID: NPC243743
Formula: C20H19NO4
Ingredient ID: NPC22149
Formula: C17H24O10
Ingredient ID: NPC202605
Formula: C20H19NO4
Ingredient ID: NPC189855
Formula: C20H22O6
Ingredient ID: NPC18335
Formula: C5H5N5
Ingredient ID: NPC178662
Formula: C35H53N5O7
Ingredient ID: NPC169498
Formula: C36H38O8
Ingredient ID: NPC16452
Formula: C21H22NO4
Ingredient ID: NPC164067
Formula: C20H22O6
Ingredient ID: NPC154072
Formula: C27H44O5
Ingredient ID: NPC147390
Formula: C19H23NO4
Ingredient ID: NPC142753
Formula: C35H60O6
Ingredient ID: NPC140697
Formula: C19H17NO4
Ingredient ID: NPC13826
Formula: C20H19NO4
Ingredient ID: NPC122078
Formula: C17H24O10
Ingredient ID: NPC12053
Formula: C20H23NO4
Ingredient ID: NPC11592
Formula: C17H24O10
Ingredient ID: NPC112206
Formula: C19H17NO4
Ingredient ID: NPC108721
Formula: C27H44O8
Ingredient ID: NPC10827
Formula: C20H22O6
Ingredient ID: NPC101342
Formula: C27H36O11
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC101342 | C27H36O11 | 536.225762 | -1.365 | 3.22 | 1.445 | 11 | 4 | 165.12 | 6 | 5 | 38 | 0 | |
NPC10827 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC108721 | C27H44O8 | 496.3036184 | -1.7987 | 3.55 | 0.32 | 8 | 7 | 158.68 | 17 | 4 | 35 | 1 | |
NPC112206 | C19H17NO4 | 324.1235831 | -2.2009 | 3 | 1.931 | 0 | 2 | 62.8 | 6 | 4 | 24 | 0 | |
NPC11592 | C17H24O10 | methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | 388.136947 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 6 | 3 | 27 | 0 |
NPC12053 | C20H23NO4 | 342.1705332 | -1.9843 | 3.11 | 1.008 | 0 | 2 | 58.92 | 8 | 4 | 25 | 0 | |
NPC122078 | C17H24O10 | methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | 388.136947 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 6 | 3 | 27 | 0 |
NPC13826 | C20H19NO4 | Jatrorrhizine | 338.14 | -1.5606 | 3.11 | 1.039 | 2 | 1 | 49.2 | 6 | 4 | 25 | 0 |
NPC140697 | C19H17NO4 | 10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one | 324.1235831 | -1.9691 | 3 | 0.52 | 2 | 2 | 60.2 | 2 | 4 | 24 | 0 |
NPC142753 | C35H60O6 | (3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 576.4389896 | -0.4469 | 4.65 | 10.487 | 6 | 4 | 99.38 | 9 | 5 | 41 | 1 |
NPC147390 | C19H23NO4 | (S)-Reticuline | 329.16 | -0.6295 | 3 | 2.031 | 1 | 2 | 62.16 | 9 | 3 | 24 | 0 |
NPC154072 | C27H44O5 | 448.32 | -0.5364 | 3.88 | 2.56 | 5 | 4 | 97.99 | 14 | 4 | 32 | 0 | |
NPC164067 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC16452 | C21H22NO4 | Palmitine | 352.15 | -1.3839 | 3.22 | 2.969 | 0 | 0 | 40.8 | 8 | 4 | 26 | 0 |
NPC169498 | C36H38O8 | 598.2566682 | 0.9654 | 4.54 | 5.042 | 7 | 2 | 111.52 | 8 | 7 | 44 | 1 | |
NPC178662 | C35H53N5O7 | 655.394499 | -1.4451 | 3.99 | 5.468 | 12 | 2 | 152.41 | 16 | 3 | 47 | 2 | |
NPC18335 | C5H5N5 | Adenine | 135.05 | -1.1703 | 1.46 | -0.664 | 5 | 2 | 80.48 | 1 | 2 | 10 | 0 |
NPC189855 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC202605 | C20H19NO4 | Columbamine | 338.14 | -1.7924 | 3.11 | 2.45 | 0 | 1 | 51.8 | 7 | 4 | 25 | 0 |
NPC22149 | C17H24O10 | 388.136947 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 12 | 3 | 27 | 0 | |
NPC243743 | C20H19NO4 | 2,3,10-trimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9-one | 338.1392331 | -1.5305 | 3.11 | 1.692 | 2 | 1 | 49.2 | 3 | 4 | 25 | 0 |
NPC250714 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 6 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC255677 | C17H24O10 | 388.136947 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 12 | 3 | 27 | 0 | |
NPC259732 | C21H25NO4 | (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol | 356.1861833 | -1.5758 | 3.22 | 1.527 | 0 | 1 | 47.92 | 3 | 4 | 26 | 0 |
NPC260268 | C27H44O7 | 20-Hydroxyecdysone | 480.31 | -1.1982 | 3.66 | 1.049 | 7 | 6 | 138.45 | 16 | 4 | 34 | 1 |
NPC27435 | C20H22O7 | 374.136553 | -0.788 | 2.89 | 1.33 | 6 | 1 | 98.5 | 1 | 4 | 27 | 0 | |
NPC291497 | C30H53N5O7 | 595.394499 | 0.545 | 3.44 | 4.184 | 12 | 5 | 189.25 | 8 | 1 | 42 | 1 | |
NPC291647 | C19H23NO4 | 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol | 329.1627082 | -0.6295 | 3 | 2.031 | 1 | 2 | 62.16 | 4 | 3 | 24 | 0 |
NPC299059 | C17H24O10 | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | 388.136947 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 6 | 3 | 27 | 0 |
NPC306344 | C17H24O10 | Methyl (1S,4As,7As)-7-(Hydroxymethyl)-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate | 388.14 | -2.9212 | 2.23 | -1.854 | 10 | 5 | 155.14 | 12 | 3 | 27 | 0 |
NPC34216 | C18H24O7 | 352.1522031 | 0.9054 | 2.67 | 0.211 | 7 | 3 | 97.61 | 0 | 1 | 25 | 0 | |
NPC34861 | C21H25NO4 | (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol | 356.1861833 | -1.5758 | 3.22 | 1.527 | 0 | 1 | 47.92 | 3 | 4 | 26 | 0 |
NPC37409 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC428 | C19H23NO4 | (R)-Reticuline | 329.16 | -0.6295 | 3 | 2.031 | 1 | 2 | 62.16 | 9 | 3 | 24 | 0 |
NPC44101 | C19H17NO4 | 2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one | 324.1235831 | -1.6251 | 3 | 1.147 | 2 | 2 | 60.2 | 2 | 4 | 24 | 0 |
NPC44577 | C20H20O6 | 356.1259884 | 0.3548 | 3 | 1.962 | 5 | 1 | 85.97 | 4 | 3 | 26 | 0 | |
NPC50864 | C20H19NO4 | 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol | 338.1392331 | 0.071 | 3.11 | 2.169 | 2 | 1 | 30.93 | 3 | 4 | 25 | 0 |
NPC5687 | C18H20O6 | 332.1259884 | 0.9086 | 2.78 | 1.345 | 6 | 0 | 77.66 | 2 | 4 | 24 | 0 | |
NPC57512 | C20H19NO4.ClH | 337.1314081 | -0.0734 | 3.11 | 2.573 | 3 | 0 | 48 | 6 | 4 | 25 | 0 | |
NPC58438 | C20H22O6 | 358.1416384 | -0.0653 | 3 | 2.488 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC63034 | C20H20O6 | 356.1259884 | 0.3548 | 3 | 1.962 | 5 | 1 | 85.97 | 1 | 3 | 26 | 0 | |
NPC81246 | C20H25NO4 | (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol | 344.1861833 | -1.9843 | 3.11 | 1.84 | 0 | 2 | 58.92 | 4 | 3 | 25 | 0 |
NPC88168 | C18H22O6 | 334.1416384 | 0.7684 | 2.78 | 1.122 | 6 | 1 | 80.82 | 2 | 4 | 24 | 0 | |
NPC96603 | C20H23NO4 | 342.1705332 | -1.9843 | 3.11 | 1.008 | 0 | 2 | 58.92 | 8 | 4 | 25 | 0 |