Drug Information

Drug ID:  NPD819
Drug Name:  Cerulenin
Molecular Formula:  C12H17NO3
Canonical SMILES:  CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(=N)O
Standard InCHI:  InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1
Standard InCHIKey:  GVEZIHKRYBHEFX-GHMZBOCLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD819

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.759 NPC477487
Remote Similarity 0.6753 NPC475221
Remote Similarity 0.6667 NPC42526
Remote Similarity 0.6627 NPC473489
Remote Similarity 0.6588 NPC272267
Remote Similarity 0.6548 NPC473582
Remote Similarity 0.6444 NPC469809
Remote Similarity 0.6429 NPC326504
Remote Similarity 0.6375 NPC83965
Remote Similarity 0.6341 NPC130618
Remote Similarity 0.6322 NPC318481
Remote Similarity 0.6296 NPC104537
Remote Similarity 0.6296 NPC148192
Remote Similarity 0.6296 NPC271921
Remote Similarity 0.6296 NPC330426
Remote Similarity 0.6296 NPC127091
Remote Similarity 0.6296 NPC22101
Remote Similarity 0.6292 NPC221510
Remote Similarity 0.6292 NPC159714
Remote Similarity 0.6282 NPC320305
Remote Similarity 0.6282 NPC328776
Remote Similarity 0.6279 NPC49392
Remote Similarity 0.6279 NPC190400
Remote Similarity 0.6263 NPC313440
Remote Similarity 0.625 NPC477485
Remote Similarity 0.6222 NPC474312
Remote Similarity 0.6222 NPC253364
Remote Similarity 0.622 NPC48218
Remote Similarity 0.622 NPC141481
Remote Similarity 0.622 NPC473559
Remote Similarity 0.622 NPC324981
Remote Similarity 0.6207 NPC477486
Remote Similarity 0.6207 NPC477484
Remote Similarity 0.6164 NPC49494
Remote Similarity 0.6164 NPC188341
Remote Similarity 0.6154 NPC81896
Remote Similarity 0.6154 NPC321919
Remote Similarity 0.6154 NPC471595
Remote Similarity 0.6136 NPC11796
Remote Similarity 0.6136 NPC218817
Remote Similarity 0.6133 NPC52264
Remote Similarity 0.6129 NPC196381
Remote Similarity 0.6125 NPC328089
Remote Similarity 0.6125 NPC68343
Remote Similarity 0.6118 NPC470435
Remote Similarity 0.6105 NPC39290
Remote Similarity 0.6105 NPC159369
Remote Similarity 0.6098 NPC473829
Remote Similarity 0.6098 NPC25298
Remote Similarity 0.6098 NPC475443
Remote Similarity 0.6078 NPC128501
Remote Similarity 0.6076 NPC64971
Remote Similarity 0.6071 NPC476660
Remote Similarity 0.6053 NPC327388
Remote Similarity 0.6049 NPC296436
Remote Similarity 0.6049 NPC476657
Remote Similarity 0.6049 NPC176215
Remote Similarity 0.6049 NPC476655
Remote Similarity 0.6049 NPC476654
Remote Similarity 0.6047 NPC474321
Remote Similarity 0.6047 NPC288086
Remote Similarity 0.6042 NPC477684
Remote Similarity 0.6027 NPC261571
Remote Similarity 0.6 NPC137538
Remote Similarity 0.5977 NPC3094
Remote Similarity 0.5977 NPC217095
Remote Similarity 0.5977 NPC473948
Remote Similarity 0.5977 NPC264417
Remote Similarity 0.5976 NPC476659
Remote Similarity 0.5976 NPC476656
Remote Similarity 0.5974 NPC211752
Remote Similarity 0.5974 NPC323597
Remote Similarity 0.5974 NPC323498
Remote Similarity 0.5957 NPC258824
Remote Similarity 0.5955 NPC474833
Remote Similarity 0.5952 NPC470436
Remote Similarity 0.5952 NPC473772
Remote Similarity 0.5926 NPC170375
Remote Similarity 0.5926 NPC476658
Remote Similarity 0.5909 NPC474197
Remote Similarity 0.5909 NPC470899
Remote Similarity 0.59 NPC279722
Remote Similarity 0.5897 NPC321030
Remote Similarity 0.5895 NPC472007
Remote Similarity 0.5882 NPC477455
Remote Similarity 0.5875 NPC113293
Remote Similarity 0.5875 NPC321838
Remote Similarity 0.5875 NPC47333
Remote Similarity 0.5842 NPC236176
Remote Similarity 0.5833 NPC201046
Remote Similarity 0.5833 NPC476706
Remote Similarity 0.5833 NPC209327
Remote Similarity 0.5833 NPC273508
Remote Similarity 0.5833 NPC476707
Remote Similarity 0.5823 NPC329003
Remote Similarity 0.5823 NPC326524
Remote Similarity 0.5823 NPC325550
Remote Similarity 0.5823 NPC278202
Remote Similarity 0.5814 NPC477983
Remote Similarity 0.5814 NPC320119
Remote Similarity 0.5814 NPC477981
Remote Similarity 0.5806 NPC477786
Remote Similarity 0.5806 NPC477785
Remote Similarity 0.5806 NPC477784
Remote Similarity 0.5802 NPC54925
Remote Similarity 0.5789 NPC472009
Remote Similarity 0.5776 NPC280498
Remote Similarity 0.5769 NPC474577
Remote Similarity 0.5765 NPC477449
Remote Similarity 0.5765 NPC477448
Remote Similarity 0.5765 NPC475982
Remote Similarity 0.5765 NPC103712
Remote Similarity 0.5765 NPC317583
Remote Similarity 0.5765 NPC291196
Remote Similarity 0.5761 NPC67254
Remote Similarity 0.5714 NPC469747
Remote Similarity 0.5714 NPC263574
Remote Similarity 0.5714 NPC473357
Remote Similarity 0.5714 NPC118902
Remote Similarity 0.5714 NPC193029
Remote Similarity 0.5714 NPC104161
Remote Similarity 0.5714 NPC469980
Remote Similarity 0.57 NPC121825
Remote Similarity 0.5699 NPC47450
Remote Similarity 0.5682 NPC474545
Remote Similarity 0.5682 NPC144995
Remote Similarity 0.5682 NPC227814
Remote Similarity 0.5679 NPC201939
Remote Similarity 0.5676 NPC473487
Remote Similarity 0.5673 NPC474339
Remote Similarity 0.5673 NPC164598
Remote Similarity 0.567 NPC472008
Remote Similarity 0.567 NPC287089
Remote Similarity 0.5667 NPC473536
Remote Similarity 0.5658 NPC217188
Remote Similarity 0.5657 NPC476705
Remote Similarity 0.5652 NPC473808
Remote Similarity 0.5652 NPC162741
Remote Similarity 0.5652 NPC79367
Remote Similarity 0.5652 NPC472948
Remote Similarity 0.5652 NPC91332
Remote Similarity 0.5638 NPC178758
Remote Similarity 0.5638 NPC196102
Remote Similarity 0.5625 NPC318306
Remote Similarity 0.5619 NPC478176
Remote Similarity 0.5619 NPC39996
Remote Similarity 0.561 NPC316674
Remote Similarity 0.5607 NPC271269
Remote Similarity 0.5604 NPC473471
Remote Similarity 0.5603 NPC469515
Remote Similarity 0.56 NPC29234
Remote Similarity 0.56 NPC469645
Remote Similarity 0.56 NPC478036
Remote Similarity 0.56 NPC469692
Remote Similarity 0.56 NPC478037

Drug Structure

External Identifiers

TTD   DAP000659
DrugBank   DB01034
ChEMBL   CHEMBL45627
IUPHAR/BPS  
PharmaGKB   PA164764551
KEGG Drug  
PubChem CID  
ChEBI   171741
CAS Number  17397-89-6

Drug Properties

Molecular Weight  223.12
ALogP  0.9142
MLogP  2.34
XLogP  2.38
HDA  4
HBD  2
Rotatable Bonds  9
TPSA  73.68
RO5 Violation  0