Drug Information

Drug ID:  NPD3174
Drug Name:  EF-13
Molecular Formula:  C18H30O2
Canonical SMILES:  CCCCC/C=CC/C=CC/C=CCCCCC(=O)[O-]
Standard InCHI:  "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-"
Standard InCHIKey:  VZCCETWTMQHEPK-QNEBEIHSSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3174

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 NPC317416
High Similarity 0.9286 NPC321063
High Similarity 0.8966 NPC270329
High Similarity 0.8966 NPC223695
High Similarity 0.8966 NPC85812
High Similarity 0.8966 NPC224227
High Similarity 0.8621 NPC319027
High Similarity 0.8571 NPC48840
Intermediate Similarity 0.8333 NPC100165
Intermediate Similarity 0.8 NPC287980
Intermediate Similarity 0.8 NPC328364
Intermediate Similarity 0.7931 NPC136635
Intermediate Similarity 0.7931 NPC7106
Intermediate Similarity 0.7931 NPC187546
Intermediate Similarity 0.7931 NPC257435
Intermediate Similarity 0.7931 NPC316541
Intermediate Similarity 0.7931 NPC329112
Intermediate Similarity 0.7931 NPC318073
Intermediate Similarity 0.7931 NPC245424
Intermediate Similarity 0.7931 NPC56432
Intermediate Similarity 0.7931 NPC262968
Intermediate Similarity 0.7931 NPC27226
Intermediate Similarity 0.7742 NPC121921
Intermediate Similarity 0.7742 NPC294548
Intermediate Similarity 0.7742 NPC320763
Intermediate Similarity 0.7586 NPC4891
Intermediate Similarity 0.7586 NPC159177
Intermediate Similarity 0.7586 NPC116003
Intermediate Similarity 0.7097 NPC325643
Remote Similarity 0.6562 NPC230702
Remote Similarity 0.6562 NPC105036
Remote Similarity 0.6562 NPC184171
Remote Similarity 0.6452 NPC138440
Remote Similarity 0.6452 NPC230348
Remote Similarity 0.625 NPC180436
Remote Similarity 0.625 NPC320643
Remote Similarity 0.625 NPC38105
Remote Similarity 0.625 NPC256696
Remote Similarity 0.6176 NPC460
Remote Similarity 0.6176 NPC611740
Remote Similarity 0.6176 NPC249669
Remote Similarity 0.6176 NPC469006
Remote Similarity 0.6071 NPC305846
Remote Similarity 0.5882 NPC15611
Remote Similarity 0.5862 NPC323387
Remote Similarity 0.5862 NPC76899
Remote Similarity 0.5862 NPC296258
Remote Similarity 0.5862 NPC151453
Remote Similarity 0.5862 NPC154185
Remote Similarity 0.5862 NPC184924
Remote Similarity 0.5862 NPC56913
Remote Similarity 0.5862 NPC155904
Remote Similarity 0.5862 NPC209971
Remote Similarity 0.5862 NPC315459
Remote Similarity 0.5862 NPC76443
Remote Similarity 0.5862 NPC279028
Remote Similarity 0.5862 NPC208620
Remote Similarity 0.5862 NPC67462
Remote Similarity 0.5862 NPC261081
Remote Similarity 0.5862 NPC193771
Remote Similarity 0.5862 NPC301583
Remote Similarity 0.5862 NPC201182
Remote Similarity 0.5862 NPC286657
Remote Similarity 0.5862 NPC156630
Remote Similarity 0.575 NPC135642
Remote Similarity 0.5714 NPC321062
Remote Similarity 0.5714 NPC140737
Remote Similarity 0.5714 NPC257196
Remote Similarity 0.5714 NPC180280
Remote Similarity 0.5714 NPC160851
Remote Similarity 0.5714 NPC178996
Remote Similarity 0.5714 NPC605597
Remote Similarity 0.5714 NPC332988
Remote Similarity 0.5714 NPC543154
Remote Similarity 0.5714 NPC564154
Remote Similarity 0.5714 NPC569873
Remote Similarity 0.5682 NPC318921
Remote Similarity 0.5682 NPC318627
Remote Similarity 0.5581 NPC329464
Remote Similarity 0.5556 NPC285196
Remote Similarity 0.5556 NPC217649
Remote Similarity 0.5556 NPC196907
Remote Similarity 0.5556 NPC5326
Remote Similarity 0.5556 NPC8793
Remote Similarity 0.5556 NPC135194
Remote Similarity 0.5556 NPC154245
Remote Similarity 0.5556 NPC268221
Remote Similarity 0.5556 NPC609529
Remote Similarity 0.5556 NPC611009
Remote Similarity 0.5556 NPC136785
Remote Similarity 0.5556 NPC189438
Remote Similarity 0.5556 NPC59051
Remote Similarity 0.5556 NPC290319
Remote Similarity 0.5556 NPC290178
Remote Similarity 0.5556 NPC6095
Remote Similarity 0.5556 NPC209676
Remote Similarity 0.5556 NPC524264
Remote Similarity 0.5556 NPC527088
Remote Similarity 0.5556 NPC530618
Remote Similarity 0.5556 NPC538337
Remote Similarity 0.5556 NPC556123
Remote Similarity 0.5556 NPC556477
Remote Similarity 0.5556 NPC562589
Remote Similarity 0.5556 NPC586755
Remote Similarity 0.5405 NPC218159
Remote Similarity 0.5357 NPC31821
Remote Similarity 0.5357 NPC109042
Remote Similarity 0.5357 NPC26366
Remote Similarity 0.5357 NPC40041
Remote Similarity 0.5357 NPC500415
Remote Similarity 0.5357 NPC530359
Remote Similarity 0.5357 NPC547678
Remote Similarity 0.5357 NPC547794
Remote Similarity 0.5357 NPC556483
Remote Similarity 0.5357 NPC571230
Remote Similarity 0.5349 NPC322464
Remote Similarity 0.5312 NPC316333
Remote Similarity 0.5312 NPC91944
Remote Similarity 0.5312 NPC93076
Remote Similarity 0.5312 NPC269680
Remote Similarity 0.5294 NPC200825
Remote Similarity 0.5278 NPC162870
Remote Similarity 0.5278 NPC82981
Remote Similarity 0.5278 NPC162181
Remote Similarity 0.5278 NPC548862
Remote Similarity 0.5278 NPC528126
Remote Similarity 0.5263 NPC321242
Remote Similarity 0.5263 NPC491247
Remote Similarity 0.5238 NPC326266
Remote Similarity 0.5172 NPC209988
Remote Similarity 0.5172 NPC523275
Remote Similarity 0.5172 NPC563207
Remote Similarity 0.5143 NPC92114
Remote Similarity 0.5143 NPC515911
Remote Similarity 0.5135 NPC109093
Remote Similarity 0.5135 NPC102413
Remote Similarity 0.5135 NPC201215
Remote Similarity 0.5135 NPC509785
Remote Similarity 0.5135 NPC510275
Remote Similarity 0.5135 NPC547781
Remote Similarity 0.5135 NPC554343
Remote Similarity 0.5135 NPC566793
Remote Similarity 0.5116 NPC244690

Drug Structure

External Identifiers

TTD   DIB002022
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  277.22
ALogP  -0.2321
MLogP  3.22
XLogP  7.057
HDA  2
HBD  0
Rotatable Bonds  15
TPSA  40.13
RO5 Violation  2