Drug Information

Drug ID:  NPD1242
Drug Name:  Resveratrol
Molecular Formula:  C14H12O3
Canonical SMILES:  Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O
Standard InCHI:  "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+"
Standard InCHIKey:  LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1242

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 NPC248573
High Similarity 1.0 NPC161571
High Similarity 1.0 NPC275053
High Similarity 1.0 NPC605912
Intermediate Similarity 0.75 NPC580859
Intermediate Similarity 0.7241 NPC34864
Intermediate Similarity 0.7241 NPC105727
Intermediate Similarity 0.7241 NPC58427
Intermediate Similarity 0.7241 NPC607544
Intermediate Similarity 0.7143 NPC291789
Intermediate Similarity 0.7143 NPC497484
Remote Similarity 0.6774 NPC292452
Remote Similarity 0.6774 NPC95535
Remote Similarity 0.6774 NPC606019
Remote Similarity 0.6667 NPC211185
Remote Similarity 0.6667 NPC525290
Remote Similarity 0.6364 NPC478886
Remote Similarity 0.6364 NPC540331
Remote Similarity 0.6207 NPC114392
Remote Similarity 0.6207 NPC520610
Remote Similarity 0.6207 NPC605691
Remote Similarity 0.6129 NPC280673
Remote Similarity 0.6129 NPC595108
Remote Similarity 0.5938 NPC518041
Remote Similarity 0.5882 NPC296920
Remote Similarity 0.5882 NPC90520
Remote Similarity 0.5882 NPC597304
Remote Similarity 0.5833 NPC497686
Remote Similarity 0.5833 NPC534175
Remote Similarity 0.5676 NPC10932
Remote Similarity 0.5676 NPC71715
Remote Similarity 0.5676 NPC606608
Remote Similarity 0.5556 NPC265146
Remote Similarity 0.5526 NPC203113
Remote Similarity 0.5526 NPC580139
Remote Similarity 0.5405 NPC280606
Remote Similarity 0.5405 NPC493710
Remote Similarity 0.5405 NPC582993
Remote Similarity 0.5405 NPC603954
Remote Similarity 0.5294 NPC61516
Remote Similarity 0.5294 NPC116106
Remote Similarity 0.5294 NPC532001
Remote Similarity 0.5263 NPC206949
Remote Similarity 0.5263 NPC559704
Remote Similarity 0.525 NPC165770
Remote Similarity 0.525 NPC223451
Remote Similarity 0.525 NPC497771
Remote Similarity 0.525 NPC523415
Remote Similarity 0.5172 NPC223393
Remote Similarity 0.5172 NPC513976
Remote Similarity 0.5172 NPC607689
Remote Similarity 0.5152 NPC563209
Remote Similarity 0.5143 NPC261343
Remote Similarity 0.5143 NPC496720
Remote Similarity 0.5135 NPC232084
Remote Similarity 0.5135 NPC77784
Remote Similarity 0.5135 NPC247364

Drug Structure

External Identifiers

TTD   DCL000234; DNC001205
DrugBank   DB02709
ChEMBL   CHEMBL165
IUPHAR/BPS  
PharmaGKB   PA165291843
KEGG Drug  
PubChem CID   445154
ChEBI   45713
CAS Number  501-36-0

Drug Properties

Molecular Weight  228.08
ALogP  -0.9131
MLogP  2.67
XLogP  3.436
HDA  0
HBD  3
Rotatable Bonds  5
TPSA  60.69
RO5 Violation  0