Ingredient ID: NPC68309
Formula: C22H28N2O12
Ingredient ID: NPC61871
Formula: C11H10O5
Ingredient ID: NPC54039
Formula: C17H18O4
Ingredient ID: NPC475087
Formula: C25H36O6
Ingredient ID: NPC469583
Formula: C27H40O9
Ingredient ID: NPC469568
Formula: C20H26O4
Ingredient ID: NPC469564
Formula: C22H28O6
Ingredient ID: NPC469558
Formula: C27H36O9
Ingredient ID: NPC469551
Formula: C22H30O6
Ingredient ID: NPC40227
Formula: C11H14O4
Ingredient ID: NPC36016
Formula: C16H16O3
Ingredient ID: NPC302278
Formula: C16H11NO2
Ingredient ID: NPC299573
Formula: C16H17NO5
Ingredient ID: NPC297643
Formula: C15H24
Ingredient ID: NPC283289
Formula: C16H17NO5
Ingredient ID: NPC270369
Formula: C10H8O4
Ingredient ID: NPC253675
Formula: C16H9NO3
Ingredient ID: NPC229235
Formula: C8H11N
Ingredient ID: NPC223125
Formula: C16H11NO3
Ingredient ID: NPC218614
Formula: C18H21NO5
Ingredient ID: NPC210150
Formula: C16H25NO6
Ingredient ID: NPC195181
Formula: C22H27NO9
Ingredient ID: NPC191154
Formula: C16H18O9
Ingredient ID: NPC186601
Formula: C18H21NO5
Ingredient ID: NPC181653
Formula: C16H17NO4
Ingredient ID: NPC155847
Formula: C10H15NO
Ingredient ID: NPC141859
Formula: C17H14O4
Ingredient ID: NPC131092
Formula: C16H22O9
Ingredient ID: NPC125972
Formula: C16H22O9
Ingredient ID: NPC125732
Formula: C8H11NO
Ingredient ID: NPC1138
Formula: C17H16O5
Ingredient ID: NPC10097
Formula: C16H18O9
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC10097 | C16H18O9 | 354.0950822 | -3.2204 | 2.23 | -1.658 | 6 | 6 | 156.91 | 9 | 3 | 25 | 1 | |
NPC1138 | C17H16O5 | 300.0997736 | -0.9269 | 2.78 | 2.199 | 1 | 2 | 75.99 | 5 | 2 | 22 | 0 | |
NPC125732 | C8H11NO | Tyramine | 137.08 | -0.943 | 2.12 | 1.104 | 1 | 2 | 46.25 | 4 | 1 | 10 | 0 |
NPC125972 | C16H22O9 | 358.1263823 | -2.5647 | 2.23 | -0.661 | 6 | 4 | 134.91 | 6 | 2 | 25 | 0 | |
NPC131092 | C16H22O9 | 358.1263823 | -2.5647 | 2.23 | -0.661 | 6 | 4 | 134.91 | 6 | 2 | 25 | 0 | |
NPC141859 | C17H14O4 | 282.0892089 | -0.3997 | 2.89 | 2.861 | 3 | 0 | 44.76 | 3 | 3 | 21 | 0 | |
NPC155847 | C10H15NO | 165.1153641 | 0.0247 | 2.34 | 1.733 | 1 | 1 | 23.47 | 6 | 1 | 12 | 0 | |
NPC181653 | C16H17NO4 | Lycorine | 287.12 | -1.1164 | 2.67 | 0.203 | 3 | 2 | 62.16 | 2 | 5 | 21 | 0 |
NPC186601 | C18H21NO5 | 331.1419728 | -1.0508 | 2.78 | 0.462 | 4 | 1 | 60.39 | 1 | 5 | 24 | 0 | |
NPC191154 | C16H18O9 | 354.0950822 | -2.7316 | 2.23 | -0.691 | 6 | 5 | 145.91 | 9 | 3 | 25 | 0 | |
NPC195181 | C22H27NO9 | 449.1685814 | -2.8633 | 2.78 | -1.334 | 8 | 5 | 141.31 | 3 | 6 | 32 | 0 | |
NPC210150 | C16H25NO6 | 327.1681875 | -1.7222 | 2.45 | 0.625 | 6 | 4 | 102.62 | 6 | 2 | 23 | 0 | |
NPC218614 | C18H21NO5 | 331.1419728 | -1.101 | 2.78 | 0.419 | 4 | 1 | 60.39 | 4 | 5 | 24 | 0 | |
NPC223125 | C16H11NO3 | Ungeremine | 265.07 | 0.0449 | 2.78 | 0.977 | 2 | 0 | 38.77 | 0 | 5 | 20 | 0 |
NPC229235 | C8H11N | Phenethylamine | 121.09 | -0.4827 | 2.23 | 3.122 | 1 | 1 | 26.02 | 3 | 1 | 9 | 0 |
NPC253675 | C16H9NO3 | 263.06 | -0.9375 | 2.78 | 2.798 | 2 | 0 | 40.46 | 0 | 5 | 20 | 0 | |
NPC270369 | C10H8O4 | Noreugenin | 192.04 | -0.9847 | 2.12 | 0.417 | 1 | 2 | 66.76 | 3 | 2 | 14 | 0 |
NPC283289 | C16H17NO5 | 303.1106726 | -1.8827 | 2.56 | -0.198 | 4 | 3 | 82.39 | 0 | 5 | 22 | 0 | |
NPC297643 | C15H24 | 204.1878008 | 3.3746 | 3.11 | 5.551 | 0 | 0 | 0 | 7 | 1 | 15 | 1 | |
NPC299573 | C16H17NO5 | 303.1106726 | -1.8827 | 2.56 | -0.198 | 4 | 3 | 82.39 | 0 | 5 | 22 | 0 | |
NPC302278 | C16H11NO2 | 249.0789786 | -0.2779 | 2.89 | 3.171 | 1 | 0 | 23.39 | 0 | 5 | 19 | 0 | |
NPC36016 | C16H16O3 | 256.1099444 | -0.9422 | 2.89 | 3.452 | 0 | 1 | 38.69 | 4 | 3 | 19 | 0 | |
NPC40227 | C11H14O4 | 1-(2,4,6-trimethoxyphenyl)ethanone | 210.0892089 | -0.4093 | 2.23 | 0.966 | 1 | 0 | 44.76 | 4 | 1 | 15 | 0 |
NPC469551 | C22H30O6 | 390.2 | 2.9334 | 3.22 | 2.528 | 6 | 0 | 82.2 | 15 | 2 | 28 | 0 | |
NPC469558 | C27H36O9 | 504.24 | 2.1798 | 3.44 | 2.537 | 9 | 0 | 121.03 | 20 | 3 | 36 | 1 | |
NPC469564 | C22H28O6 | 388.19 | 3.1761 | 3.22 | 3.453 | 3 | 2 | 93.06 | 17 | 1 | 28 | 0 | |
NPC469568 | C20H26O4 | 330.18 | 3.2573 | 3.22 | 4.105 | 2 | 2 | 66.76 | 14 | 1 | 24 | 0 | |
NPC469583 | C27H40O9 | 508.27 | 2.0394 | 3.44 | 2.733 | 9 | 2 | 131.89 | 23 | 2 | 36 | 1 | |
NPC475087 | C25H36O6 | 432.25 | 3.1931 | 3.55 | 4.041 | 6 | 0 | 77.66 | 17 | 3 | 31 | 0 | |
NPC54039 | C17H18O4 | (2S)-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol | 286.1205091 | -0.994 | 2.89 | 3.008 | 0 | 1 | 47.92 | 3 | 3 | 21 | 0 |
NPC61871 | C11H10O5 | 5,6-Dihydroxy-7-Methoxy-2-Methylchromen-4-One | 222.05 | -1.0365 | 2.12 | 0.402 | 1 | 2 | 75.99 | 5 | 2 | 16 | 0 |
NPC68309 | C22H28N2O12 | 512.1642243 | -4.3661 | 2.34 | -1.79 | 12 | 8 | 223.48 | 4 | 5 | 36 | 2 |