14 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: NPC59443
Formula: C11H11Br2N5O
Ingredient ID: NPC59443
| Common Name | n.a. |
| IUPAC Name | (4R)-4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one |
| Canonical SMILES | O=C1NCC[C@H](c2c1[nH]c(c2Br)Br)c1c[nH]c(=N)[nH]1 |
| Standard InCHI | InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)/t4-/m0/s1 |
| Standard InCHIKey | MRMGABUTBNWSLA-BYPYZUCNSA-N |
| Ingredient External Links |
PubChem CID: 25774437 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD17837] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
 |
Ingredient ID: NPC59092
Formula: C11H10N4O3
Ingredient ID: NPC59092
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | OC1=NC(=C2CCNC(=O)c3c2cc[nH]3)C(=N1)O |
| Standard InCHI | InChI=1S/C11H10N4O3/c16-9-7-5(1-3-12-7)6(2-4-13-9)8-10(17)15-11(18)14-8/h1,3,12H,2,4H2,(H,13,16)(H2,14,15,17,18) |
| Standard InCHIKey | MOYLWFAZPQYOGQ-UHFFFAOYSA-N |
| Ingredient External Links | |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD212985] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC50518
Formula: C11H11N5O2
Ingredient ID: NPC50518
| Common Name | n.a. |
| IUPAC Name | 4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one |
| Canonical SMILES | N=C1NC(=O)C(=C2CCNC(=O)c3c2cc[nH]3)N1 |
| Standard InCHI | InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18) |
| Standard InCHIKey | JYRJOQGKGMHTOO-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 2960 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD212093] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC291018
Formula: C11H10BrN5O2
Ingredient ID: NPC291018
| Common Name | n.a. |
| IUPAC Name | 4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one |
| Canonical SMILES | N=C1N=C(C(=C2CCNC(=O)c3c2cc([nH]3)Br)N1)O |
| Standard InCHI | InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19) |
| Standard InCHIKey | ATBAETXFFCOZOY-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 122778 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD216014] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC243524
Formula: C12H14BrN3O4
Ingredient ID: NPC243524
| Common Name | n.a. |
| IUPAC Name | (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid |
| Canonical SMILES | C[C@@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1)C(=O)O |
| Standard InCHI | InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m0/s1 |
| Standard InCHIKey | GIJXHAABQHRBTG-CABZTGNLSA-N |
| Ingredient External Links |
PubChem CID: 11739421 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD102908] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC2414
Formula: C8H7BrN2O2
Ingredient ID: NPC2414
| Common Name | 2-Bromoaldisin |
| IUPAC Name | 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione |
| Canonical SMILES | Brc1[nH]c2c(c1)C(=O)CCNC2=O |
| Standard InCHI | InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13) |
| Standard InCHIKey | INYSELGLAAADNH-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 11064594 ChEMBL ID: CHEMBL440356 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD178483] Database: NPASS [NPC2414] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC233380
Formula: C8H8N2O2
Ingredient ID: NPC233380
| Common Name | Aldisin |
| IUPAC Name | 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione |
| Canonical SMILES | O=C1CCNC(=O)c2c1cc[nH]2 |
| Standard InCHI | InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12) |
| Standard InCHIKey | AAPGLCCSVSGLFH-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 3085877 ChEMBL ID: CHEMBL357047 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD134772] Database: NPASS [NPC233380] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC227489
Formula: C11H11Br2N5O
Ingredient ID: NPC227489
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | N=C1N[C@H]2[C@]3(N1)CCCN3C(=O)c1n2c(Br)c(c1)Br |
| Standard InCHI | InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m1/s1 |
| Standard InCHIKey | MKCFBJDWCJAOTN-KOLCDFICSA-N |
| Ingredient External Links | |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD115084] Database: NPASS [NPC227489] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC206148
Formula: C11H11Br2N5O
Ingredient ID: NPC206148
| Common Name | Oroidin |
| IUPAC Name | N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| Canonical SMILES | N=c1[nH]cc([nH]1)/C=C/CNC(=O)c1[nH]c(c(c1)Br)Br |
| Standard InCHI | InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+ |
| Standard InCHIKey | QKJAXHBFQSBDAR-OWOJBTEDSA-N |
| Ingredient External Links |
PubChem CID: 6312649 ChEMBL ID: CHEMBL397591 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD15166] Database: NPASS [NPC206148] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Monochaetum vulcanicum | Monochaetum | Melastomataceae | |
| Artemisia vestita | Artemisia | Asteraceae |
|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC173339
Formula: C12H14BrN3O4
Ingredient ID: NPC173339
| Common Name | n.a. |
| IUPAC Name | (4S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid |
| Canonical SMILES | C[C@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1)C(=O)O |
| Standard InCHI | InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1 |
| Standard InCHIKey | GIJXHAABQHRBTG-JOYOIKCWSA-N |
| Ingredient External Links |
PubChem CID: 179267 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD169132] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC162268
Formula: C11H11N5O2
Ingredient ID: NPC162268
| Common Name | Debromohymenialdisine |
| IUPAC Name | (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one |
| Canonical SMILES | N=C1N=C(/C(=C/2CCN=C(c3c2cc[nH]3)O)/N1)O |
| Standard InCHI | InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- |
| Standard InCHIKey | JYRJOQGKGMHTOO-VURMDHGXSA-N |
| Ingredient External Links |
PubChem CID: 5288032 ChEMBL ID: CHEMBL255465 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD136354] Database: NPASS [NPC162268] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC150592
Formula: C5H4Br2N2O
Ingredient ID: NPC150592
| Common Name | 4,5-Dibromopyrrole-2-Carbamide |
| IUPAC Name | 4,5-dibromo-1H-pyrrole-2-carboxamide |
| Canonical SMILES | Brc1[nH]c(cc1Br)C(=O)N |
| Standard InCHI | InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10) |
| Standard InCHIKey | VTWHNVAKXBNGFV-UHFFFAOYSA-N |
| Ingredient External Links |
PubChem CID: 14056555 ChEMBL ID: CHEMBL356164 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD119416] Database: NPASS [NPC150592] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Monochaetum vulcanicum | Monochaetum | Melastomataceae | |
| Artemisia vestita | Artemisia | Asteraceae |
|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC113133
Formula: C13H16BrN3O4
Ingredient ID: NPC113133
| Common Name | n.a. |
| IUPAC Name | (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid |
| Canonical SMILES | C[C@@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1C)C(=O)O |
| Standard InCHI | InChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1 |
| Standard InCHIKey | PDJBLWWXLHVRMM-GWCFXTLKSA-N |
| Ingredient External Links |
PubChem CID: 101136769 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD174033] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Ingredient ID: NPC104182
Formula: C12H14BrN3O5
Ingredient ID: NPC104182
| Common Name | n.a. |
| IUPAC Name | (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid |
| Canonical SMILES | C[C@@]1(COC(=O)c2cc(c[nH]2)Br)NC=N[C@@H]([C@@H]1O)C(=O)O |
| Standard InCHI | InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1 |
| Standard InCHIKey | RMRGGLUETWXFCH-AUTRQRHGSA-N |
| Ingredient External Links |
PubChem CID: 5323782 |
| Plant-Ingredient Association Reference |
Database: UNPD [UNPD165415] |
Distribution of the ingredient across plants
| Plant Name | Plant Genus | Plant Family | Plant Usage |
|---|---|---|---|
| Vernonia arctioides | Vernonia | Asteraceae | |
| Echinocystis fabacea | Echinocystis | Cucurbitaceae |
|
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NPC104182 | C12H14BrN3O5 | 359.0116826 | -0.9096 | 1.79 | 0.613 | 8 | 4 | 124.01 | 5 | 2 | 21 | 0 | |
| NPC113133 | C13H16BrN3O4 | 357.0324181 | -0.041 | 2.01 | 1.468 | 7 | 2 | 94.99 | 5 | 2 | 21 | 0 | |
| NPC150592 | C5H4Br2N2O | 4,5-Dibromopyrrole-2-Carbamide | 265.87 | 0.5788 | 1.46 | 0.972 | 3 | 2 | 58.88 | 4 | 1 | 10 | 0 |
| NPC162268 | C11H11N5O2 | Debromohymenialdisine | 245.09 | -1.3196 | 1.9 | 1.024 | 7 | 5 | 116.85 | 2 | 3 | 18 | 0 |
| NPC173339 | C12H14BrN3O4 | 343.016768 | -0.1433 | 1.9 | 0.785 | 7 | 3 | 103.78 | 5 | 2 | 20 | 0 | |
| NPC206148 | C11H11Br2N5O | Oroidin | 386.93 | 0.0887 | 1.79 | 2.897 | 6 | 5 | 92.8 | 7 | 2 | 19 | 0 |
| NPC227489 | C11H11Br2N5O | 386.93 | 0.1307 | 1.79 | 2.369 | 6 | 3 | 73.15 | 2 | 4 | 19 | 0 | |
| NPC233380 | C8H8N2O2 | Aldisin | 164.06 | -1.2726 | 1.9 | -0.212 | 4 | 2 | 61.96 | 0 | 2 | 12 | 0 |
| NPC2414 | C8H7BrN2O2 | 2-Bromoaldisin | 241.97 | -0.5274 | 1.79 | 0.607 | 4 | 2 | 61.96 | 1 | 2 | 13 | 0 |
| NPC243524 | C12H14BrN3O4 | 343.016768 | -0.1433 | 1.9 | 0.785 | 7 | 3 | 103.78 | 5 | 2 | 20 | 0 | |
| NPC291018 | C11H10BrN5O2 | 323.0017867 | -0.9034 | 1.79 | 1.425 | 7 | 5 | 113.36 | 0 | 3 | 19 | 0 | |
| NPC50518 | C11H11N5O2 | 245.0912746 | -1.5556 | 1.9 | 0.624 | 7 | 5 | 109.87 | 0 | 3 | 18 | 0 | |
| NPC59092 | C11H10N4O3 | 246.0752902 | -1.2536 | 1.9 | -0.568 | 7 | 4 | 110.07 | 0 | 3 | 18 | 0 | |
| NPC59443 | C11H11Br2N5O | 386.9330342 | -0.7014 | 1.79 | 2.586 | 6 | 5 | 92.8 | 1 | 3 | 19 | 0 |
Download Data
All data can be downloaded by:→ Selecting data type in the below download table
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