Ingredient ID: NPC91492
Formula: C16H12O4
Ingredient ID: NPC7439
Formula: C17H14O6
Ingredient ID: NPC34245
Formula: C16H12O6
Ingredient ID: NPC303967
Formula: C16H14O3
Ingredient ID: NPC28951
Formula: C16H14O4
Ingredient ID: NPC280254
Formula: C6H6O3
Ingredient ID: NPC256555
Formula: C16H12O5
Ingredient ID: NPC235467
Formula: C17H16O4
Ingredient ID: NPC199040
Formula: C19H18O8
Ingredient ID: NPC182087
Formula: C17H14O5
Ingredient ID: NPC168508
Formula: C18H27N3O4S
Ingredient ID: NPC159869
Formula: C17H16O4
Ingredient ID: NPC145052
Formula: C17H16O4
Ingredient ID: NPC135107
Formula: C28H32O15
Ingredient ID: NPC110067
Formula: C17H14O5
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC110067 | C17H14O5 | Kuhlmannin | 298.08 | -0.4895 | 2.78 | 3.874 | 1 | 1 | 64.99 | 6 | 3 | 22 | 0 |
NPC135107 | C28H32O15 | 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one | 608.1741203 | -4.8465 | 2.89 | -0.858 | 10 | 7 | 223.29 | 9 | 5 | 43 | 1 |
NPC145052 | C17H16O4 | 3,4-Dimethoxydalbergione | 284.1 | -0.1855 | 2.89 | 4.621 | 4 | 0 | 52.6 | 7 | 2 | 21 | 0 |
NPC159869 | C17H16O4 | 2-methoxy-5-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione | 284.104859 | 0.1546 | 2.89 | 2.882 | 3 | 0 | 52.6 | 5 | 2 | 21 | 0 |
NPC168508 | C18H27N3O4S | (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate | 381.1722273 | 0.8975 | 2.56 | 4.681 | 7 | 2 | 120.51 | 5 | 3 | 26 | 0 |
NPC182087 | C17H14O5 | 6-hydroxy-7-methoxy-4-(4-methoxyphenyl)chromen-2-one | 298.0841235 | -0.4895 | 2.78 | 2.819 | 1 | 1 | 64.99 | 3 | 3 | 22 | 0 |
NPC199040 | C19H18O8 | 5,7-dihydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one | 374.1001675 | -1.7945 | 2.67 | 0.699 | 1 | 2 | 103.68 | 5 | 3 | 27 | 0 |
NPC235467 | C17H16O4 | 2-methoxy-5-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione | 284.104859 | 0.1546 | 2.89 | 2.882 | 3 | 0 | 52.6 | 5 | 2 | 21 | 0 |
NPC256555 | C16H12O5 | 284.0684735 | -0.898 | 2.67 | 2.3 | 1 | 2 | 75.99 | 5 | 3 | 21 | 0 | |
NPC280254 | C6H6O3 | Pyrogallol | 126.03 | -1.3809 | 1.79 | 0.765 | 0 | 3 | 60.69 | 3 | 1 | 9 | 0 |
NPC28951 | C16H14O4 | S-4'-Hydroxy-4-Methoxydalbergione | 270.09 | -0.2539 | 2.78 | 2.363 | 3 | 1 | 63.6 | 6 | 2 | 20 | 0 |
NPC303967 | C16H14O3 | (R)-4' '-Methoxydalbergione | 254.09 | 0.2064 | 2.89 | 4.381 | 3 | 0 | 43.37 | 5 | 2 | 19 | 0 |
NPC34245 | C16H12O6 | 3'-Hydroxymelanettin | 300.06 | -1.3583 | 2.56 | 1.555 | 1 | 3 | 96.22 | 6 | 3 | 22 | 0 |
NPC7439 | C17H14O6 | 314.0790382 | -0.9498 | 2.67 | 1.645 | 1 | 2 | 85.22 | 7 | 3 | 23 | 0 | |
NPC91492 | C16H12O4 | Dalbergin | 268.07 | -0.4377 | 2.78 | 4.318 | 1 | 1 | 55.76 | 4 | 3 | 20 | 0 |