Drug Information

Drug ID:  NPD1779
Drug Name:  
Molecular Formula:  C15H22O5
Canonical SMILES:  O=C1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:  "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1"
Standard InCHIKey:  BLUAFEHZUWYNDE-DCJAHCNHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1779

Similarity 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 NPC262589
High Similarity 1.0 NPC136409
High Similarity 1.0 NPC285480
High Similarity 1.0 NPC30443
High Similarity 1.0 NPC260977
High Similarity 1.0 NPC45256
High Similarity 1.0 NPC288326
High Similarity 1.0 NPC186787
High Similarity 1.0 NPC137937
High Similarity 1.0 NPC37889
High Similarity 1.0 NPC98003
High Similarity 1.0 NPC607783
High Similarity 1.0 NPC608055
High Similarity 1.0 NPC612072
Remote Similarity 0.6346 NPC201202
Remote Similarity 0.6346 NPC148872
Remote Similarity 0.6346 NPC326950
Remote Similarity 0.6078 NPC31046
Remote Similarity 0.6078 NPC2729
Remote Similarity 0.6078 NPC209666
Remote Similarity 0.6078 NPC157526
Remote Similarity 0.6078 NPC53868
Remote Similarity 0.6078 NPC95791
Remote Similarity 0.6078 NPC5209
Remote Similarity 0.6078 NPC48300
Remote Similarity 0.6078 NPC182939
Remote Similarity 0.6078 NPC51956
Remote Similarity 0.6078 NPC486251
Remote Similarity 0.6078 NPC151942
Remote Similarity 0.6078 NPC156283
Remote Similarity 0.6078 NPC170411
Remote Similarity 0.6078 NPC29005
Remote Similarity 0.6078 NPC486262
Remote Similarity 0.6078 NPC116135
Remote Similarity 0.6078 NPC200167
Remote Similarity 0.6078 NPC222820
Remote Similarity 0.6078 NPC8939
Remote Similarity 0.6078 NPC75027
Remote Similarity 0.6078 NPC80142
Remote Similarity 0.6078 NPC605858
Remote Similarity 0.6078 NPC611235
Remote Similarity 0.5484 NPC30102
Remote Similarity 0.5484 NPC234995
Remote Similarity 0.5484 NPC128816
Remote Similarity 0.5484 NPC67158
Remote Similarity 0.5484 NPC8253
Remote Similarity 0.5484 NPC80227
Remote Similarity 0.5484 NPC119928
Remote Similarity 0.5484 NPC136431
Remote Similarity 0.5484 NPC484862
Remote Similarity 0.5484 NPC97999
Remote Similarity 0.5484 NPC169150
Remote Similarity 0.5484 NPC605234
Remote Similarity 0.5484 NPC608445
Remote Similarity 0.5192 NPC60568
Remote Similarity 0.5192 NPC245440
Remote Similarity 0.5192 NPC87521

Drug Structure

External Identifiers

TTD   DAP001454
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   452191
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  282.15
ALogP  0.8012
MLogP  2.56
XLogP  3.039
HDA  5
HBD  0
Rotatable Bonds  3
TPSA  53.99
RO5 Violation  0