Natural Product: NPC224987

Natural Product ID:  NPC224987
Common Name:   4-(Oxiran-2-Yl)-7-Oxabicyclo[4.1.0]Heptane
IUPAC Name:   4-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Synonyms:  
Molecular Formula:   C8H12O2
Standard InCHIKey:  OECTYKWYRCHAKR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
Canonical SMILES:  C1OC1C1CCC2C(C1)O2
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
NPO522 Oenanthe javanica Species Apiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 281.8 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 9285 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency 10 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 968.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42486.1 nM PubChem BioAssay data set

  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 NPC224987 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
0.8654 High Similarity NPC170780
0.7692 Intermediate Similarity NPC474331
0.7069 Intermediate Similarity NPC476209
0.7069 Intermediate Similarity NPC182903
0.6721 Remote Similarity NPC172622
0.6552 Remote Similarity NPC300189
0.6441 Remote Similarity NPC210316
0.6429 Remote Similarity NPC291724
0.6429 Remote Similarity NPC274261
0.6316 Remote Similarity NPC244869
0.6316 Remote Similarity NPC300235
0.6316 Remote Similarity NPC476149
0.6316 Remote Similarity NPC476136
0.6226 Remote Similarity NPC240994
0.614 Remote Similarity NPC307022
0.6129 Remote Similarity NPC185116
0.6111 Remote Similarity NPC108441
0.6111 Remote Similarity NPC77550
0.6056 Remote Similarity NPC472950
0.6056 Remote Similarity NPC472952
0.6038 Remote Similarity NPC144891
0.6027 Remote Similarity NPC471769
0.6 Remote Similarity NPC84030
0.6 Remote Similarity NPC198540
0.6 Remote Similarity NPC287550
0.6 Remote Similarity NPC223468
0.6 Remote Similarity NPC176309
0.6 Remote Similarity NPC476702
0.6 Remote Similarity NPC147343
0.6 Remote Similarity NPC471269
0.597 Remote Similarity NPC179823
0.589 Remote Similarity NPC476233
0.589 Remote Similarity NPC143250
0.5862 Remote Similarity NPC251335
0.5846 Remote Similarity NPC50435
0.5781 Remote Similarity NPC204173
0.5781 Remote Similarity NPC475412
0.5775 Remote Similarity NPC123122
0.5775 Remote Similarity NPC476718
0.5758 Remote Similarity NPC94897
0.5758 Remote Similarity NPC199937
0.5741 Remote Similarity NPC287331
0.5741 Remote Similarity NPC302939
0.5714 Remote Similarity NPC215671
0.5714 Remote Similarity NPC475515
0.5714 Remote Similarity NPC87296
0.5714 Remote Similarity NPC240206
0.5714 Remote Similarity NPC471879
0.5694 Remote Similarity NPC166250
0.5694 Remote Similarity NPC470151
0.5694 Remote Similarity NPC308489
0.5692 Remote Similarity NPC475807
0.5672 Remote Similarity NPC165069
0.5658 Remote Similarity NPC16449
0.5658 Remote Similarity NPC472943
0.5658 Remote Similarity NPC186594
0.5658 Remote Similarity NPC472951
0.5658 Remote Similarity NPC186588
0.5634 Remote Similarity NPC1340
0.5634 Remote Similarity NPC470071
0.5634 Remote Similarity NPC252182
0.5634 Remote Similarity NPC187471
0.5634 Remote Similarity NPC195530
0.5616 Remote Similarity NPC186851
0.5614 Remote Similarity NPC314087
0.56 Remote Similarity NPC52755
0.56 Remote Similarity NPC475725

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC224987 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
0.6667 Remote Similarity NPD9410 Clinical (unspecified phase)
0.625 Remote Similarity NPD371 Approved
0.6111 Remote Similarity NPD388 Approved
0.6111 Remote Similarity NPD386 Approved
0.6 Remote Similarity NPD385 Approved
0.6 Remote Similarity NPD384 Approved
0.5942 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5769 Remote Similarity NPD1460 Approved
0.5741 Remote Similarity NPD367 Approved
0.566 Remote Similarity NPD9426 Discontinued

Structure

External Identifiers

PubChem CID   7833
ChEMBL   CHEMBL1734307
ZINC  

Physicochemical Properties

Molecular Weight:  140.08
ALogP:  -0.5307
MLogP:  2.12
XLogP:  0.617
# Rotatable Bonds:  1
Polar Surface Area:  25.06
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  10

Download Data

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Similar NPs/Drugs