Drug Information| Drug ID: | NPD9003 |
| Drug Name: | |
| Molecular Formula: | C6H12O6 |
| Canonical SMILES: | OCC(C(C(C(=O)CO)O)O)O |
| Standard InCHI: | "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2" |
| Standard InCHIKey: | BJHIKXHVCXFQLS-UHFFFAOYSA-N |
| Max Developmental Stage: | Clinical (unspecified phase) |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9003Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| High Similarity | 1.0 | NPC247546 |
| High Similarity | 1.0 | NPC113101 |
| High Similarity | 1.0 | NPC558905 |
| High Similarity | 0.85 | NPC53028 |
| High Similarity | 0.85 | NPC24219 |
| High Similarity | 0.85 | NPC206012 |
| Intermediate Similarity | 0.8095 | NPC250348 |
| Intermediate Similarity | 0.75 | NPC490425 |
| Intermediate Similarity | 0.7368 | NPC228782 |
| Intermediate Similarity | 0.7368 | NPC259982 |
| Intermediate Similarity | 0.7368 | NPC121713 |
| Intermediate Similarity | 0.7368 | NPC323347 |
| Remote Similarity | 0.6667 | NPC319646 |
| Remote Similarity | 0.6316 | NPC515233 |
| Remote Similarity | 0.6087 | NPC249980 |
| Remote Similarity | 0.55 | NPC163148 |
| Remote Similarity | 0.5238 | NPC314365 |