Natural Product: NPC20903

Natural Product ID:  NPC20903
Common Name:   Acrylic Acid
IUPAC Name:   hydron;prop-2-enoate
Synonyms:   Acrylic Acid
Molecular Formula:   C3H4O2
Standard InCHIKey:  NIXOWILDQLNWCW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Canonical SMILES:  OC(=O)C=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
NPO23741 Aspergillus violaceus Species Aspergillaceae Eukaryota UNPD*
NPO3809 Eucalyptus cladocalyx Species Myrtaceae Eukaryota UNPD*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO20513 Codium fragile Species Codiaceae Eukaryota TCM_Taiwan*
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota TCM_Taiwan*
NPO2853 Eschweilera coriacea Species Lecythidaceae Eukaryota UNPD*
NPO6621 Salvadora persica Species Salvadoraceae Eukaryota UNPD*
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota UNPD*
NPO997 Peltodon longipes Species Lamiaceae Eukaryota UNPD*
NPO1920 Podocarpus elongata Species Podocarpaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus LD50 = 2400 mg/kg 19465932
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 5623.4 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 287 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23710.1 nM PubChem BioAssay data set
NPT1722 Individual Protein Choline acetylase Rattus norvegicus IC50 < 200000 nM 1082511
NPT2 Others Unspecified Potency 4771.6 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 NPC20903 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
0.8387 Intermediate Similarity NPC224651
0.8387 Intermediate Similarity NPC98098
0.8125 Intermediate Similarity NPC297363
0.8125 Intermediate Similarity NPC60675
0.7667 Intermediate Similarity NPC280312
0.7647 Intermediate Similarity NPC107877
0.7429 Intermediate Similarity NPC63598
0.7273 Intermediate Similarity NPC217161
0.7222 Intermediate Similarity NPC298413
0.7097 Intermediate Similarity NPC323552
0.7027 Intermediate Similarity NPC8270
0.6857 Remote Similarity NPC308418
0.6842 Remote Similarity NPC221250
0.6667 Remote Similarity NPC41409
0.6667 Remote Similarity NPC102879
0.6579 Remote Similarity NPC203382
0.6389 Remote Similarity NPC65353
0.6316 Remote Similarity NPC116125
0.6111 Remote Similarity NPC122676
0.6 Remote Similarity NPC306009
0.5926 Remote Similarity NPC68873
0.5897 Remote Similarity NPC147824
0.5862 Remote Similarity NPC181153
0.5854 Remote Similarity NPC169098
0.5833 Remote Similarity NPC63354
0.5806 Remote Similarity NPC235797
0.575 Remote Similarity NPC250954
0.575 Remote Similarity NPC297608
0.575 Remote Similarity NPC281043
0.5652 Remote Similarity NPC221467
0.5625 Remote Similarity NPC94980

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC20903 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
1.0 High Similarity NPD8187 Phase 3
0.8387 Intermediate Similarity NPD8573 Approved
0.6216 Remote Similarity NPD9115 Approved
0.5926 Remote Similarity NPD7364 Approved
0.5862 Remote Similarity NPD8201 Phase 2

Structure

External Identifiers

PubChem CID   19966351;6581
ChEMBL   CHEMBL1213529
ZINC  

Physicochemical Properties

Molecular Weight:  72.02
ALogP:  0.361
MLogP:  1.57
XLogP:  0.212
# Rotatable Bonds:  2
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs