Natural Product: NPC477688

Natural Product ID:  NPC477688
Common Name:   2-cyclopropyl-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-4-one
IUPAC Name:   2-cyclopropyl-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-4-one
Synonyms:  
Molecular Formula:   C11H15NO2
Standard InCHIKey:  ILJXACFPEYTPJK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H15NO2/c1-7-10(8-4-5-8)14-9-3-2-6-12(9)11(7)13/h8-9H,2-6H2,1H3
Canonical SMILES:  O=C1N2CCCC2OC(=C1C)C1CC1
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
NPO33542 Penicilliun brevicompactum Species NA NA PMID[10956170]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1262 Organism Aspergillus parasiticus Aspergillus parasiticus GI = 11.3 % 10956170
NPT4814 Organism Penicillium italicum Penicillium italicum GI = 23.6 % 10956170
NPT2567 Organism Trichoderma viride Hypocrea rufa GI = 0 % 10956170
NPT2793 Organism Phytophthora citrophthora Phytophthora citrophthora GI = 37.5 % 10956170
NPT1503 Organism Verticillium dahliae Verticillium dahliae GI = 65.4 % 10956170
NPT2646 Organism Alternaria tenuis Alternaria tenuis GI = 23.9 % 10956170
NPT6882 Organism Trichothecium roseum Trichothecium roseum GI = 0 % 10956170
NPT3518 Organism Colletotrichum coccodes Colletotrichum coccodes GI = 37.8 % 10956170
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides GI = 11.8 % 10956170
NPT3594 Organism Galactomyces geotrichum Galactomyces geotrichum GI = 0 % 10956170
NPT5164 Organism Fusarium oxysporum f. sp. niveum Fusarium oxysporum f. sp. niveum GI = 26.2 % 10956170
NPT6887 Organism Fusarium oxysporum f. sp. gladioli Fusarium oxysporum f. sp. gladioli GI = 24.1 % 10956170
NPT1278 Organism Fusarium culmorum Fusarium culmorum GI = 38.9 % 10956170

  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 NPC477688 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
0.6118 Remote Similarity NPC471768
0.6076 Remote Similarity NPC96272
0.6071 Remote Similarity NPC46268
0.5977 Remote Similarity NPC226982
0.5977 Remote Similarity NPC277341
0.5946 Remote Similarity NPC385
0.5909 Remote Similarity NPC473810
0.5867 Remote Similarity NPC133923
0.5783 Remote Similarity NPC252503
0.5745 Remote Similarity NPC53240
0.5714 Remote Similarity NPC2640
0.5714 Remote Similarity NPC319913
0.5714 Remote Similarity NPC296589
0.5714 Remote Similarity NPC14437
0.5714 Remote Similarity NPC252684
0.5714 Remote Similarity NPC270412
0.5652 Remote Similarity NPC322672
0.5638 Remote Similarity NPC81195
0.5625 Remote Similarity NPC78625
0.561 Remote Similarity NPC90782
0.5604 Remote Similarity NPC475975

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477688 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
0.5714 Remote Similarity NPD9418 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10655410
ChEMBL   CHEMBL2269845
ZINC  

Physicochemical Properties

Molecular Weight:  193.11
ALogP:  -0.5486
MLogP:  2.34
XLogP:  1.221
# Rotatable Bonds:  2
Polar Surface Area:  29.54
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  14

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