Ingredient ID: NPC99707
Formula: C21H26O5
Ingredient ID: NPC95468
Formula: C20H20O5
Ingredient ID: NPC94245
Formula: C21H24O4
Ingredient ID: NPC93850
Formula: C22H28O5
Ingredient ID: NPC90185
Formula: C17H13NO4
Ingredient ID: NPC74914
Formula: C21H26O5
Ingredient ID: NPC64332
Formula: C21H24O5
Ingredient ID: NPC57268
Formula: C22H28O5
Ingredient ID: NPC51681
Formula: C22H28O6
Ingredient ID: NPC33773
Formula: C21H24O5
Ingredient ID: NPC32411
Formula: C19H20O5
Ingredient ID: NPC295998
Formula: C20H20O5
Ingredient ID: NPC280399
Formula: C21H24O5
Ingredient ID: NPC26960
Formula: C20H40O
Ingredient ID: NPC267077
Formula: C21H24O5
Ingredient ID: NPC26544
Formula: C21H24O5
Ingredient ID: NPC257790
Formula: C18H23NO3
Ingredient ID: NPC253714
Formula: C21H22O5
Ingredient ID: NPC24238
Formula: C21H26O5
Ingredient ID: NPC233529
Formula: C21H26O5
Ingredient ID: NPC233224
Formula: C20H20O5
Ingredient ID: NPC226762
Formula: C20H40O
Ingredient ID: NPC204120
Formula: C12H16O3
Ingredient ID: NPC203468
Formula: C11H12N2O2
Ingredient ID: NPC195986
Formula: C14H25NO
Ingredient ID: NPC183987
Formula: C20H22O5
Ingredient ID: NPC174191
Formula: C21H26O6
Ingredient ID: NPC164023
Formula: C20H22O5
Ingredient ID: NPC162994
Formula: C20H22O5
Ingredient ID: NPC157944
Formula: C10H12O4
Ingredient ID: NPC15743
Formula: C21H24O6
Ingredient ID: NPC139209
Formula: C23H28O6
Ingredient ID: NPC126935
Formula: C22H28O5
Ingredient ID: NPC116711
Formula: C21H24O5
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NPC116711 | C21H24O5 | (2R,3S,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one | 356.1623739 | 0.44 | 3.22 | 3.065 | 3 | 0 | 53.99 | 6 | 3 | 26 | 0 |
NPC126935 | C22H28O5 | Galgravin | 372.19 | -0.1953 | 3.33 | 3.968 | 1 | 0 | 46.15 | 12 | 3 | 27 | 0 |
NPC139209 | C23H28O6 | [(1S,5R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-2-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate | 400.1885886 | 0.323 | 3.33 | 2.718 | 4 | 0 | 71.06 | 8 | 3 | 29 | 0 |
NPC15743 | C21H24O6 | 372.1572885 | 0.3296 | 3.11 | 2.3 | 4 | 0 | 63.22 | 8 | 4 | 27 | 0 | |
NPC157944 | C10H12O4 | Asaraldehyde | 196.07 | -0.3478 | 2.12 | 1.115 | 1 | 0 | 44.76 | 7 | 1 | 14 | 0 |
NPC162994 | C20H22O5 | 342.1467238 | -0.2552 | 3.11 | 1.905 | 3 | 1 | 64.99 | 4 | 4 | 25 | 0 | |
NPC164023 | C20H22O5 | 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol | 342.1467238 | -0.8029 | 3.11 | 3.376 | 1 | 1 | 57.15 | 3 | 4 | 25 | 0 |
NPC174191 | C21H26O6 | 374.1729386 | -0.2401 | 3.11 | 2.243 | 4 | 1 | 66.38 | 9 | 4 | 27 | 0 | |
NPC183987 | C20H22O5 | 4-[(2R,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol | 342.1467238 | -0.8029 | 3.11 | 3.376 | 1 | 1 | 57.15 | 3 | 4 | 25 | 0 |
NPC195986 | C14H25NO | Pellitorin | 223.19 | 0.5505 | 2.78 | 4.887 | 2 | 1 | 32.59 | 12 | 0 | 16 | 0 |
NPC203468 | C11H12N2O2 | Tryptophan | 204.09 | -1.5048 | 2.23 | -0.96 | 4 | 3 | 79.11 | 5 | 2 | 15 | 0 |
NPC204120 | C12H16O3 | 208.1099444 | 0.8733 | 2.45 | 2.559 | 0 | 0 | 27.69 | 8 | 1 | 15 | 0 | |
NPC226762 | C20H40O | (E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol | 296.3079159 | 1.7816 | 3.55 | 8.949 | 1 | 1 | 20.23 | 13 | 0 | 21 | 2 |
NPC233224 | C20H20O5 | 5-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)-3,4-Dimethyloxolan-2-Yl]-1,3-Benzodioxole | 340.13 | -0.5935 | 3.11 | 3.822 | 1 | 0 | 46.15 | 4 | 5 | 25 | 0 |
NPC233529 | C21H26O5 | (1S,5R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one | 358.1780239 | -0.0561 | 3.22 | 1.978 | 3 | 1 | 64.99 | 6 | 3 | 26 | 0 |
NPC24238 | C21H26O5 | 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol | 358.1780239 | -0.6038 | 3.22 | 3.449 | 1 | 1 | 57.15 | 5 | 3 | 26 | 0 |
NPC253714 | C21H22O5 | (4S)-4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one | 354.1467238 | 1.1744 | 3.22 | 3.293 | 3 | 0 | 53.99 | 6 | 3 | 26 | 0 |
NPC257790 | C18H23NO3 | (2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide | 301.1677936 | 1.3161 | 3 | 4.723 | 2 | 1 | 51.05 | 7 | 2 | 22 | 0 |
NPC26544 | C21H24O5 | 5-[(2R,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole | 356.1623739 | -0.3944 | 3.22 | 3.895 | 1 | 0 | 46.15 | 4 | 4 | 26 | 0 |
NPC267077 | C21H24O5 | 5-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole | 356.1623739 | -0.3944 | 3.22 | 3.895 | 1 | 0 | 46.15 | 4 | 4 | 26 | 0 |
NPC26960 | C20H40O | Trans-Phytol | 296.31 | 1.7816 | 3.55 | 8.949 | 1 | 1 | 20.23 | 19 | 0 | 21 | 2 |
NPC280399 | C21H24O5 | Kadsurenone | 356.16 | 0.44 | 3.22 | 3.065 | 3 | 0 | 53.99 | 10 | 3 | 26 | 0 |
NPC295998 | C20H20O5 | 5-[(2S,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole | 340.1310737 | -0.5935 | 3.11 | 3.822 | 1 | 0 | 46.15 | 2 | 5 | 25 | 0 |
NPC32411 | C19H20O5 | (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde | 328.1310737 | -0.4189 | 3 | 3.117 | 1 | 0 | 53.99 | 5 | 3 | 24 | 0 |
NPC33773 | C21H24O5 | 5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole | 356.1623739 | -0.3944 | 3.22 | 3.895 | 1 | 0 | 46.15 | 4 | 4 | 26 | 0 |
NPC51681 | C22H28O6 | 388.1885886 | 0.5287 | 3.22 | 2.373 | 4 | 0 | 63.22 | 12 | 3 | 28 | 0 | |
NPC57268 | C22H28O5 | 2,5-Bis-(3,4-Dimethoxy-Phenyl)-3,4-Dimethyl-Tetrahydro-Furan | 372.19 | -0.1953 | 3.33 | 3.968 | 1 | 0 | 46.15 | 12 | 3 | 27 | 0 |
NPC64332 | C21H24O5 | 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole | 356.1623739 | -0.3944 | 3.22 | 3.895 | 1 | 0 | 46.15 | 4 | 4 | 26 | 0 |
NPC74914 | C21H26O5 | 4-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol | 358.1780239 | -0.6038 | 3.22 | 3.449 | 1 | 1 | 57.15 | 5 | 3 | 26 | 0 |
NPC90185 | C17H13NO4 | Piperlactam S | 295.08 | -1.1987 | 2.78 | 2.911 | 1 | 1 | 59 | 5 | 4 | 22 | 0 |
NPC93850 | C22H28O5 | (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane | 372.193674 | -0.1953 | 3.33 | 3.968 | 1 | 0 | 46.15 | 6 | 3 | 27 | 0 |
NPC94245 | C21H24O4 | 340.1674592 | 0.8846 | 3.33 | 2.812 | 3 | 0 | 52.6 | 5 | 3 | 25 | 0 | |
NPC95468 | C20H20O5 | 340.1310737 | -0.8402 | 3.11 | 3.603 | 3 | 0 | 53.99 | 2 | 5 | 25 | 0 | |
NPC99707 | C21H26O5 | 4-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol | 358.1780239 | -0.6038 | 3.22 | 3.449 | 1 | 1 | 57.15 | 5 | 3 | 26 | 0 |