Natural Product: NPC173862

Natural Product ID:  NPC173862
Common Name:   Ethoxycarbonyl Group
IUPAC Name:   ethyl formate
Synonyms:  
Molecular Formula:   C3H6O2
Standard InCHIKey:  WBJINCZRORDGAQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
Canonical SMILES:  CCOC=O
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
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO25292 Achyranthis bidentatae radix NA NA NA TCMSP*
NPO19552 Notoginseng flos NA NA NA TCMSP*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO29660 Panacis japonici rhizoma NA NA NA TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition < 8 % 19278021

  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 NPC173862 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
0.8571 High Similarity NPC208021
0.8182 Intermediate Similarity NPC8368
0.7826 Intermediate Similarity NPC35155
0.7778 Intermediate Similarity NPC117411
0.75 Intermediate Similarity NPC137050
0.6957 Remote Similarity NPC23508
0.6957 Remote Similarity NPC2419
0.6923 Remote Similarity NPC159398
0.6667 Remote Similarity NPC110107
0.6522 Remote Similarity NPC308490
0.65 Remote Similarity NPC146289
0.64 Remote Similarity NPC41485
0.64 Remote Similarity NPC3693
0.64 Remote Similarity NPC32280
0.6364 Remote Similarity NPC37493
0.625 Remote Similarity NPC8187
0.625 Remote Similarity NPC30787
0.6154 Remote Similarity NPC127134
0.6154 Remote Similarity NPC201132
0.6154 Remote Similarity NPC166804
0.6071 Remote Similarity NPC312003
0.6 Remote Similarity NPC114586
0.6 Remote Similarity NPC184593
0.6 Remote Similarity NPC147054
0.5926 Remote Similarity NPC143211
0.5926 Remote Similarity NPC248233
0.5909 Remote Similarity NPC68873
0.5909 Remote Similarity NPC283245
0.5909 Remote Similarity NPC1502
0.5769 Remote Similarity NPC28246
0.5714 Remote Similarity NPC231957
0.5714 Remote Similarity NPC317739
0.5714 Remote Similarity NPC88135
0.5714 Remote Similarity NPC316272
0.5714 Remote Similarity NPC281943
0.5652 Remote Similarity NPC237869
0.5652 Remote Similarity NPC43196
0.56 Remote Similarity NPC307812
0.56 Remote Similarity NPC203105
0.56 Remote Similarity NPC7459

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC173862 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
0.6154 Remote Similarity NPD8989 Approved
0.6 Remote Similarity NPD47 Approved
0.6 Remote Similarity NPD50 Approved
0.6 Remote Similarity NPD105 Approved
0.6 Remote Similarity NPD7363 Approved
0.6 Remote Similarity NPD48 Approved
0.6 Remote Similarity NPD7365 Approved
0.6 Remote Similarity NPD7362 Approved
0.6 Remote Similarity NPD49 Approved
0.5909 Remote Similarity NPD7364 Approved
0.5909 Remote Similarity NPD8200 Phase 2
0.5769 Remote Similarity NPD8188 Approved
0.5714 Remote Similarity NPD8547 Phase 2
0.5652 Remote Similarity NPD7356 Approved
0.5652 Remote Similarity NPD7357 Approved

Structure

External Identifiers

PubChem CID   8025
ChEMBL   CHEMBL44215
ZINC  

Physicochemical Properties

Molecular Weight:  74.04
ALogP:  0.1927
MLogP:  1.57
XLogP:  0.428
# Rotatable Bonds:  3
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs