Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO10211 | Pajanelia multijuga | NA | NA | NA | UNPD* | |||
NPO10818 | Carpobrotus edulis | Species | Aizoaceae | Eukaryota | UNPD* | |||
NPO10868 | Clematis hexapetala | Species | Ranunculaceae | Eukaryota | TM-MC* | |||
NPO11084 | Asplenium normale | Species | Aspleniaceae | Eukaryota | UNPD* | |||
NPO11194 | Bombus hortorum | Species | Apidae | Eukaryota | UNPD* | |||
NPO11432 | Centrolobium tomentosum | Species | Fabaceae | Eukaryota | UNPD* | |||
NPO11599 | Elaeagnus commutata | Species | Elaeagnaceae | Eukaryota | UNPD* | |||
NPO11637 | Psilostrophe cooperi | Species | Asteraceae | Eukaryota | UNPD* | |||
NPO11747 | Ocimum tenuiflorum | Species | Lamiaceae | Eukaryota | UNPD* | |||
NPO11873 | Oecophylla smaragdina | Species | Formicidae | Eukaryota | UNPD* |
Activity Type | # Activity |
---|---|
IC50 | 12 |
Others | 19 |
Activity Type | # Activity |
---|---|
Cell Line | 5 |
Individual Protein | 4 |
Organism | 3 |
Others | 19 |
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | IC50 | > | 100000 | nM | 21138310 |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | IC50 | = | 97700 | nM | 21138310 |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 74000 | nM | 18986199 |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 10 | ug/ml | 11421746 |
NPT1577 | Cell Line | SW1573 | Homo sapiens | IC50 | > | 10 | ug/ml | 11421746 |
NPT2 | Others | Unspecified | IC50 | = | 70700 | nM | 17907781 | |
NPT2 | Others | Unspecified | Inhibition | = | 0.6 | % | 12762798 | |
NPT2 | Others | Unspecified | Inhibition | = | -0.6 | % | 12762798 | |
NPT2 | Others | Unspecified | Inhibition | = | -0.2 | % | 12762798 | |
NPT2 | Others | Unspecified | Inhibition | = | 5.1 | % | 12762798 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
● The left chart: Distribution of similarity level between NPC307050 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).
range | Tanimoto Coefficient |
---|---|
0-0.1 | 258 |
0.1-0.2 | 1089 |
0.2-0.3 | 2141 |
0.3-0.4 | 5905 |
0.4-0.5 | 7538 |
0.5-0.6 | 2749 |
0.6-0.7 | 6787 |
0.7-0.8 | 3415 |
0.8-0.85 | 715 |
0.85-0.9 | 243 |
0.9-0.95 | 42 |
0.95-1 | 7 |
Similarity Score | Similarity Level | Natural Product ID |
---|
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
● The left chart: Distribution of similarity level between NPC307050 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range | Tanimoto Coefficient |
---|---|
0-0.1 | 252 |
0.1-0.2 | 871 |
0.2-0.3 | 1335 |
0.3-0.4 | 2529 |
0.4-0.5 | 2112 |
0.5-0.6 | 1102 |
0.6-0.7 | 726 |
0.7-0.8 | 219 |
0.8-0.85 | 10 |
0.85-0.9 | 3 |
0.9-0.95 | 2 |
0.95-1 | 0 |
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.7083 | Intermediate Similarity | NPD3109 | Approved |
0.7083 | Intermediate Similarity | NPD4663 | Approved |
0.7083 | Intermediate Similarity | NPD3110 | Approved |
0.7091 | Intermediate Similarity | NPD7240 | Approved |
0.7095 | Intermediate Similarity | NPD2808 | Discontinued |
PubChem CID | 160521 |
ChEMBL | CHEMBL399512 |
ZINC |
Molecular Weight: | 360.16 |
ALogP: | -2.2141 |
MLogP: | 3 |
XLogP: | 1.061 |
# Rotatable Bonds: | 11 |
Polar Surface Area: | 99.38 |
# H-Bond Aceptor: | 2 |
# H-Bond Donor: | 4 |
# Rings: | 3 |
# Heavy Atoms: | 26 |