Ingredient ID: NPC91382
Formula: C30H22O8
Ingredient ID: NPC88864
Formula: C15H14O6
Ingredient ID: NPC81218
Formula: C20H23NO4.HI
Ingredient ID: NPC79549
Formula: C15H22O4
Ingredient ID: NPC49075
Formula: C37H40N2O6
Ingredient ID: NPC44154
Formula: C20H34O4
Ingredient ID: NPC317145
Formula: C38H42N2O6
Ingredient ID: NPC30879
Formula: C15H24O
Ingredient ID: NPC274791
Formula: C19H21NO3
Ingredient ID: NPC251735
Formula: C37H40N2O6
Ingredient ID: NPC248109
Formula: C37H40N2O6
Ingredient ID: NPC246104
Formula: C20H35BrO2
Ingredient ID: NPC202605
Formula: C20H19NO4
Ingredient ID: NPC200555
Formula: C20H19NO4.HI
Ingredient ID: NPC200388
Formula: C18H16O8
Ingredient ID: NPC183485
Formula: C20H18NO4
Ingredient ID: NPC16452
Formula: C21H22NO4
Ingredient ID: NPC13826
Formula: C20H19NO4
Ingredient ID: NPC12053
Formula: C20H23NO4
Ingredient ID: NPC115096
Formula: C19H20O5
Ingredient ID: NPC112287
Formula: C15H24O
Ingredient ID: NPC10908
Formula: C38H42N2O6
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC10908 | C38H42N2O6 | Isotetrandrine | 622.3 | 0.274 | 4.76 | 6.098 | 2 | 0 | 61.86 | 10 | 6 | 46 | 1 |
NPC112287 | C15H24O | (2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol | 220.1827154 | 2.2293 | 3 | 3.224 | 1 | 1 | 20.23 | 0 | 2 | 16 | 0 |
NPC115096 | C19H20O5 | 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylbut-2-enoate | 328.1310737 | 1.9846 | 3 | 3.83 | 3 | 0 | 61.83 | 4 | 3 | 24 | 0 |
NPC12053 | C20H23NO4 | 342.1705332 | -1.9843 | 3.11 | 1.008 | 0 | 2 | 58.92 | 8 | 4 | 25 | 0 | |
NPC13826 | C20H19NO4 | Jatrorrhizine | 338.14 | -1.5606 | 3.11 | 1.039 | 2 | 1 | 49.2 | 6 | 4 | 25 | 0 |
NPC16452 | C21H22NO4 | Palmitine | 352.15 | -1.3839 | 3.22 | 2.969 | 0 | 0 | 40.8 | 8 | 4 | 26 | 0 |
NPC183485 | C20H18NO4 | 336.1235831 | -1.583 | 3.11 | 2.896 | 0 | 0 | 40.8 | 2 | 5 | 25 | 0 | |
NPC200388 | C18H16O8 | 360.0845175 | -2.38 | 2.56 | 0.919 | 2 | 3 | 114.68 | 10 | 3 | 26 | 0 | |
NPC200555 | C20H19NO4.HI | 337.1314081 | -0.1035 | 3.11 | 1.92 | 3 | 0 | 48 | 6 | 4 | 25 | 0 | |
NPC202605 | C20H19NO4 | Columbamine | 338.14 | -1.7924 | 3.11 | 2.45 | 0 | 1 | 51.8 | 7 | 4 | 25 | 0 |
NPC246104 | C20H35BrO2 | 386.1820425 | 2.4807 | 3.33 | 5.131 | 2 | 2 | 40.46 | 4 | 2 | 23 | 1 | |
NPC248109 | C37H40N2O6 | 608.288637 | -0.1345 | 4.65 | 5.79 | 2 | 1 | 72.86 | 3 | 7 | 45 | 1 | |
NPC251735 | C37H40N2O6 | 608.29 | -0.1345 | 4.65 | 5.579 | 2 | 1 | 72.86 | 9 | 6 | 45 | 1 | |
NPC274791 | C19H21NO3 | (6aR)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol | 311.1521435 | -0.1692 | 3.11 | 2.373 | 1 | 1 | 41.93 | 2 | 4 | 23 | 0 |
NPC30879 | C15H24O | (2R,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol | 220.1827154 | 2.2293 | 3 | 3.224 | 1 | 1 | 20.23 | 0 | 2 | 16 | 0 |
NPC317145 | C38H42N2O6 | 622.3 | 0.274 | 4.76 | 6.098 | 2 | 0 | 61.86 | 10 | 6 | 46 | 1 | |
NPC44154 | C20H34O4 | 338.2457096 | 2.0974 | 3.22 | 2.442 | 4 | 3 | 69.92 | 6 | 2 | 24 | 0 | |
NPC49075 | C37H40N2O6 | Berbamine | 608.29 | -0.1345 | 4.65 | 5.579 | 2 | 1 | 72.86 | 9 | 6 | 45 | 1 |
NPC79549 | C15H22O4 | (3As,6R,6Ar,9R,9As,9Bs)-6,9-Dihydroxy-6,9-Dimethyl-3-Methylenedecahydroazuleno[4,5-B]Furan-2(9Bh)-One | 266.15 | -0.1369 | 2.67 | 1.207 | 4 | 2 | 66.76 | 4 | 3 | 19 | 0 |
NPC81218 | C20H23NO4.HI | 341.1627082 | -2.3181 | 3.11 | 1.008 | 0 | 1 | 61.75 | 8 | 4 | 25 | 0 | |
NPC88864 | C15H14O6 | Javanicin | 290.08 | -1.1628 | 2.45 | -0.542 | 4 | 2 | 100.9 | 8 | 2 | 21 | 0 |
NPC91382 | C30H22O8 | 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one | 510.1314677 | -2.6388 | 3.88 | 2.744 | 3 | 6 | 155.52 | 2 | 6 | 38 | 1 |