Natural Product: NPC473810

Natural Product ID:  NPC473810
Common Name:   Melophlin I
IUPAC Name:   (3Z)-3-(1-hydroxy-12-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
Synonyms:   Melophlin I
Molecular Formula:   C20H35NO3
Standard InCHIKey:  RHBKMLLQJHQQDJ-ZPHPHTNESA-N
Standard InCHI:  InChI=1S/C20H35NO3/c1-4-16(2)13-11-9-7-5-6-8-10-12-14-17(22)19-18(23)15-21(3)20(19)24/h16,22H,4-15H2,1-3H3/b19-17-
Canonical SMILES:  CCC(CCCCCCCCCC/C(=C/1C(=O)CN(C1=O)C)/O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO16110 Melophlus sarassinorum Species Ancorinidae Eukaryota PMID[12542345]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT176 Organism Artemia salina Artemia salina IC50 = 52.6 ug/ml 12608862

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC473810 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.95 High Similarity NPC322672
0.9383 High Similarity NPC473525
0.9375 High Similarity NPC319913
0.9342 High Similarity NPC46268
0.7391 Intermediate Similarity NPC47230
0.7391 Intermediate Similarity NPC17143
0.6882 Remote Similarity NPC324506
0.6593 Remote Similarity NPC277341
0.6593 Remote Similarity NPC226982
0.6569 Remote Similarity NPC77703
0.6548 Remote Similarity NPC96272
0.6538 Remote Similarity NPC469604
0.6471 Remote Similarity NPC316730
0.6389 Remote Similarity NPC469603
0.6355 Remote Similarity NPC470072
0.6355 Remote Similarity NPC476276
0.633 Remote Similarity NPC474411
0.633 Remote Similarity NPC474431
0.6321 Remote Similarity NPC476328
0.6316 Remote Similarity NPC76283
0.6226 Remote Similarity NPC470073
0.6216 Remote Similarity NPC469597
0.6204 Remote Similarity NPC207820
0.6186 Remote Similarity NPC309525
0.6154 Remote Similarity NPC477964
0.6132 Remote Similarity NPC318544
0.6111 Remote Similarity NPC176773
0.6111 Remote Similarity NPC34672
0.6095 Remote Similarity NPC188785
0.6078 Remote Similarity NPC150041
0.6038 Remote Similarity NPC474244
0.6024 Remote Similarity NPC252684
0.6 Remote Similarity NPC53240
0.6 Remote Similarity NPC61473
0.6 Remote Similarity NPC474006
0.6 Remote Similarity NPC26597
0.5981 Remote Similarity NPC476877
0.5962 Remote Similarity NPC52820
0.5962 Remote Similarity NPC476344
0.596 Remote Similarity NPC322966
0.5957 Remote Similarity NPC209232
0.5955 Remote Similarity NPC469836
0.5926 Remote Similarity NPC192843
0.5926 Remote Similarity NPC476921
0.5909 Remote Similarity NPC474099
0.5909 Remote Similarity NPC477688
0.5909 Remote Similarity NPC90782
0.59 Remote Similarity NPC81195
0.5882 Remote Similarity NPC38172
0.5876 Remote Similarity NPC475975
0.5872 Remote Similarity NPC476876
0.5851 Remote Similarity NPC471768
0.5843 Remote Similarity NPC328895
0.5842 Remote Similarity NPC159568
0.5833 Remote Similarity NPC199831
0.5833 Remote Similarity NPC474828
0.5833 Remote Similarity NPC474827
0.5833 Remote Similarity NPC68001
0.5824 Remote Similarity NPC469835
0.5814 Remote Similarity NPC474304
0.5814 Remote Similarity NPC474329
0.5806 Remote Similarity NPC120335
0.5794 Remote Similarity NPC474001
0.5784 Remote Similarity NPC145707
0.5783 Remote Similarity NPC133923
0.578 Remote Similarity NPC87919
0.578 Remote Similarity NPC133420
0.5752 Remote Similarity NPC58281
0.5745 Remote Similarity NPC469492
0.5732 Remote Similarity NPC281230
0.573 Remote Similarity NPC67608
0.573 Remote Similarity NPC469914
0.5727 Remote Similarity NPC476926
0.5726 Remote Similarity NPC471109
0.5702 Remote Similarity NPC314550
0.5701 Remote Similarity NPC233932
0.5701 Remote Similarity NPC474985
0.5684 Remote Similarity NPC469517
0.5682 Remote Similarity NPC476626
0.5676 Remote Similarity NPC271562
0.567 Remote Similarity NPC469838
0.567 Remote Similarity NPC469833
0.5667 Remote Similarity NPC97614
0.5663 Remote Similarity NPC385
0.566 Remote Similarity NPC91036
0.5644 Remote Similarity NPC116231
0.5636 Remote Similarity NPC470596
0.5625 Remote Similarity NPC171734
0.5625 Remote Similarity NPC476918
0.5619 Remote Similarity NPC471635
0.5619 Remote Similarity NPC25033
0.5619 Remote Similarity NPC119225
0.5619 Remote Similarity NPC470382
0.5619 Remote Similarity NPC476261
0.5618 Remote Similarity NPC476614
0.5614 Remote Similarity NPC476875
0.56 Remote Similarity NPC157479
0.56 Remote Similarity NPC472136

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC473810 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6 Remote Similarity NPD7341 Phase 2
0.5929 Remote Similarity NPD1376 Discontinued
0.5816 Remote Similarity NPD3723 Clinical (unspecified phase)
0.5747 Remote Similarity NPD7331 Phase 2
0.5727 Remote Similarity NPD7333 Discontinued

Structure

External Identifiers

PubChem CID   54704116
ChEMBL   CHEMBL452493
ZINC  

Physicochemical Properties

Molecular Weight:  337.26
ALogP:  -3.1851
MLogP:  3.22
XLogP:  7.178
# Rotatable Bonds:  16
Polar Surface Area:  57.61
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  24

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs