6 Known Ingredients in Total
Unique ingredients have been isolated from this plant.
Plant-Ingredients Associations were manually curated from publications or collected from other databases.
5 Ingredients with Available Activity
Unique ingredients have activity data available.
Ingredient Structrual Cards
Ingredient ID: NPC4574
Formula: C28H44O3
Ingredient ID: NPC4574
| Common Name | Ergosterol Peroxide |
| IUPAC Name | n.a. |
| Canonical SMILES | O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C |
| Standard InCHI | InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 |
| Standard InCHIKey | VXOZCESVZIRHCJ-KGHQQZOUSA-N |
| Ingredient External Links |
PubChem CID: 5351516 ZINC ID: ZINC000038139718 ChEMBL ID: CHEMBL434750 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC4574] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
  |
| Acacia saligna | Acacia | Fabaceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Rhodiola rosea | Rhodiola | Crassulaceae |
 |
| Radermachera boniana | Radermachera | Bignoniaceae | |
| Mentha x piperita | Mentha | Lamiaceae |
|
| Trema dielsiana | Trema | Cannabaceae | |
| Haloxylon salicornicum | Haloxylon | Chenopodiaceae |
|
| Xanthium strumarium | Xanthium | Asteraceae |
|
| Putterlickia verrucosa | Putterlickia | Celastraceae | |
| Pisonia aculeata | Pisonia | Nyctaginaceae |
|
| Commiphora mukul | Commiphora | Burseraceae |
|
| Breynia fruticosa | Breynia | Phyllanthaceae |
|
| Gentiana dahurica | Gentiana | Gentianaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
| Cirsium brevistylum | Cirsium | Asteraceae |
|
| Vigna mungo | Vigna | Fabaceae |
|
| solanum violaceum | Solanum | Solanaceae |
|
| Macaranga conifera | Macaranga | Euphorbiaceae | |
| Andrographis paniculata | Andrographis | Acanthaceae |
|
| Calypogeia integristipula | Calypogeia | Calypogeiaceae | |
| Pachysandra procumbens | Pachysandra | Buxaceae |
|
| Desmodium oxyphyllum | Desmodium | Fabaceae | |
| Vernonia condensata | Vernonia | Asteraceae | |
| Vaccaria hispanica | Vaccaria | Caryophyllaceae |
|
| Juniperus occidentalis | Juniperus | Cupressaceae |
|
| Tanacetum parthenium | Tanacetum | Asteraceae |
|
| Eucalyptus maideni | Eucalyptus | Myrtaceae |
|
Ingredient ID: NPC284007
Formula: C28H32O9
Ingredient ID: NPC284007
| Common Name | Alpha-Alectoronic Acid |
| IUPAC Name | 3,9-dihydroxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Canonical SMILES | CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CC(=O)CCCCC)c(c(c1)O)C(=O)O |
| Standard InCHI | InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-19(31)14-22-24(16)28(35)37-23-15-21(32)25(27(33)34)20(26(23)36-22)13-18(30)10-8-6-4-2/h12,14-15,31-32H,3-11,13H2,1-2H3,(H,33,34) |
| Standard InCHIKey | ZDIOCINAHISORH-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 15558610 ChEMBL ID: CHEMBL426543 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD148504] Database: NPASS [NPC284007] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
|
| Acacia saligna | Acacia | Fabaceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
Ingredient ID: NPC265812
Formula: C18H15ClO6
Ingredient ID: NPC265812
| Common Name | n.a. |
| IUPAC Name | 2-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| Canonical SMILES | COc1c(Cl)c(C)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O |
| Standard InCHI | InChI=1S/C18H15ClO6/c1-7-5-11(21)10(6-20)17-12(7)18(22)25-16-9(3)14(23-4)13(19)8(2)15(16)24-17/h5-6,21H,1-4H3 |
| Standard InCHIKey | FZBRFXCENCOJRK-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 16109864 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD25084] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
|
| Acacia saligna | Acacia | Fabaceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
Ingredient ID: NPC200594
Formula: C16H10O7
Ingredient ID: NPC200594
| Common Name | Variolaric Acid |
| IUPAC Name | n.a. |
| Canonical SMILES | Oc1cc2Oc3c(OC(=O)c2c(c1)C)cc1c(c3O)C(=O)OC1 |
| Standard InCHI | InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 |
| Standard InCHIKey | LPUOVEFMUOQBFV-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 12444681 ChEMBL ID: CHEMBL220486 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD50416] Database: NPASS [NPC200594] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
|
| Acacia saligna | Acacia | Fabaceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
Ingredient ID: NPC149618
Formula: C19H18O8
Ingredient ID: NPC149618
| Common Name | Atranorin |
| IUPAC Name | (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| Canonical SMILES | COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O |
| Standard InCHI | InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3 |
| Standard InCHIKey | YLOYKYXNDHOHHT-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 68066 ZINC ID: ZINC000000608186 ChEMBL ID: CHEMBL173395 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC149618] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
|
| Acacia saligna | Acacia | Fabaceae |
|
| Pilosella officinarum | Pilosella | Asteraceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Solanum coccineum | Solanum | Solanaceae | |
| Ajuga decumbens | Ajuga | Lamiaceae |
|
| Coffea pseudozanguebariae | Coffea | Rubiaceae | |
| Fleischmannia hymenophylla | Fleischmannia | Asteraceae | |
| Astragalus pectinatus | Astragalus | Fabaceae | |
| Roystonea regia | Roystonea | Arecaceae |
|
| Cinchona calisaya | Cinchona | Rubiaceae |
|
| Helleborus niger | Helleborus | Ranunculaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
| Stellera chamaejasme | Stellera | Thymelaeaceae |
|
Ingredient ID: NPC105648
Formula: C16H14O7
Ingredient ID: NPC105648
| Common Name | Lecanoric Acid |
| IUPAC Name | 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid |
| Canonical SMILES | Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O |
| Standard InCHI | InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21) |
| Standard InCHIKey | HEMSJKZDHNSSEW-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 99613 ZINC ID: ZINC000000901518 ChEMBL ID: CHEMBL1451874 |
| Plant-Ingredient Association Reference |
Database: UNPD [] Database: NPASS [NPC105648] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Garcinia atroviridis | Garcinia | Clusiaceae |
|
| Acacia saligna | Acacia | Fabaceae |
|
| Pilosella officinarum | Pilosella | Asteraceae |
|
| Gentiana purpurea | Gentiana | Gentianaceae |
|
| Solanum coccineum | Solanum | Solanaceae | |
| Coffea pseudozanguebariae | Coffea | Rubiaceae | |
| Ligusticum sinense | Ligusticum | Apiaceae |
|
| Fleischmannia hymenophylla | Fleischmannia | Asteraceae | |
| Astragalus pectinatus | Astragalus | Fabaceae | |
| Roystonea regia | Roystonea | Arecaceae |
|
| Sterculia urens | Sterculia | Malvaceae |
|
| Celosia cristata | Celosia | Amaranthaceae |
 |
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NPC105648 | C16H14O7 | Lecanoric Acid | 318.07 | -0.4278 | 2.45 | 3.092 | 3 | 4 | 124.29 | 10 | 2 | 23 | 0 |
| NPC149618 | C19H18O8 | Atranorin | 374.1 | 0.2728 | 2.67 | 4.034 | 4 | 3 | 130.36 | 13 | 2 | 27 | 0 |
| NPC200594 | C16H10O7 | Variolaric Acid | 314.04 | -0.6033 | 2.45 | 1.766 | 3 | 2 | 102.29 | 3 | 4 | 23 | 0 |
| NPC265812 | C18H15ClO6 | 362.0557159 | 1.7206 | 2.67 | 3.648 | 6 | 1 | 82.06 | 2 | 3 | 25 | 0 | |
| NPC284007 | C28H32O9 | Alpha-Alectoronic Acid | 512.2 | -3.4194 | 3.55 | 4.98 | 5 | 3 | 147.43 | 18 | 3 | 37 | 1 |
| NPC4574 | C28H44O3 | Ergosterol Peroxide | 428.33 | 2.8285 | 4.21 | 8.383 | 3 | 1 | 38.69 | 11 | 3 | 31 | 1 |
Download Data
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