Drug Information| Drug ID: | NPD1609 |
| Drug Name: | |
| Molecular Formula: | C15H14O3 |
| Canonical SMILES: | O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 |
| Standard InCHI: | "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3" |
| Standard InCHIKey: | QZPQTZZNNJUOLS-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1609Similarity 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 | NPC212415 |
| High Similarity | 1.0 | NPC612070 |
| Remote Similarity | 0.5714 | NPC196075 |
| Remote Similarity | 0.5714 | NPC477411 |
| Remote Similarity | 0.5714 | NPC605888 |