Drug Information| Drug ID: | NPD643 |
| Drug Name: | |
| Molecular Formula: | C11H6O3 |
| Canonical SMILES: | O=c1ccc2c(o1)cc1c(c2)cco1 |
| Standard InCHI: | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H |
| Standard InCHIKey: | ZCCUUQDIBDJBTK-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD643Similarity 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 | NPC51146 |
| High Similarity | 1.0 | NPC611595 |
| Remote Similarity | 0.5682 | NPC552129 |
| Remote Similarity | 0.5556 | NPC155882 |
| Remote Similarity | 0.5455 | NPC246903 |
| Remote Similarity | 0.5455 | NPC166858 |
| Remote Similarity | 0.5333 | NPC15819 |
| Remote Similarity | 0.5319 | NPC74539 |
| Remote Similarity | 0.5319 | NPC611442 |
| Remote Similarity | 0.5217 | NPC254010 |
| Remote Similarity | 0.52 | NPC266743 |
| Remote Similarity | 0.5106 | NPC33320 |
| Remote Similarity | 0.5106 | NPC611794 |