Natural Product: NPC297363

Natural Product ID:  NPC297363
Common Name:   Crotonic Acid
IUPAC Name:   (E)-but-2-enoic acid
Synonyms:   Crotonate; Crotonic Acid
Molecular Formula:   C4H6O2
Standard InCHIKey:  LDHQCZJRKDOVOX-NSCUHMNNSA-N
Standard InCHI:  InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Canonical SMILES:  C/C=C/C(=O)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
NPO23819 Baccharis peruviana Species Asteraceae Eukaryota UNPD*
NPO28694 Sanguisorba tenuifolia Species Rosaceae Eukaryota UNPD*
NPO1520 Callyspongia pseudoreticulata Species Callyspongiidae Eukaryota UNPD*
NPO14948 Brucea javanica Species Simaroubaceae Eukaryota TCM_Taiwan*
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota TCM_Taiwan*
NPO23277 Lobophora papenfussii Species Dictyotaceae Eukaryota UNPD*
NPO24252 Uvaria hamiltonii Species Annonaceae Eukaryota UNPD*
NPO24585 Ocotea macropoda Species Lauraceae Eukaryota UNPD*
NPO13519 Crotonis fructus NA NA NA TCMSP*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMSP*
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus LD100 = 2500 mg/kg 19465932
NPT32 Organism Mus musculus Mus musculus LD50 = 400 mg/kg 19465932
NPT32 Organism Mus musculus Mus musculus IC50 = 220 nM 21388814
NPT525 Individual Protein Hydroxycarboxylic acid receptor 2 Homo sapiens Activity = 6 % 21167710
NPT646 Individual Protein Serine racemase Homo sapiens IC50 > 10000000 nM 23391306
NPT647 Individual Protein D-aspartate oxidase Homo sapiens IC50 > 10000000 nM 23391306
NPT645 Individual Protein D-amino-acid oxidase Homo sapiens IC50 = 598000 nM 23391306
NPT645 Individual Protein D-amino-acid oxidase Homo sapiens IC50 = 357000 nM 23391306

  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 NPC297363 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
1.0 High Similarity NPC60675
0.9143 High Similarity NPC63598
0.9091 High Similarity NPC98098
0.9091 High Similarity NPC224651
0.8857 High Similarity NPC107877
0.8649 High Similarity NPC8270
0.8571 High Similarity NPC308418
0.8421 Intermediate Similarity NPC221250
0.8378 Intermediate Similarity NPC298413
0.8205 Intermediate Similarity NPC102879
0.8125 Intermediate Similarity NPC20903
0.7879 Intermediate Similarity NPC323552
0.775 Intermediate Similarity NPC41409
0.75 Intermediate Similarity NPC217161
0.725 Intermediate Similarity NPC297608
0.7 Intermediate Similarity NPC147824
0.6977 Remote Similarity NPC304079
0.6977 Remote Similarity NPC6963
0.6957 Remote Similarity NPC221467
0.6889 Remote Similarity NPC128520
0.6842 Remote Similarity NPC122676
0.6829 Remote Similarity NPC281043
0.6829 Remote Similarity NPC250954
0.6809 Remote Similarity NPC43053
0.6667 Remote Similarity NPC87137
0.6667 Remote Similarity NPC308331
0.64 Remote Similarity NPC474127
0.6389 Remote Similarity NPC8466
0.6389 Remote Similarity NPC280312
0.6383 Remote Similarity NPC137419
0.6383 Remote Similarity NPC126184
0.6383 Remote Similarity NPC122212
0.625 Remote Similarity NPC65353
0.617 Remote Similarity NPC90490
0.6154 Remote Similarity NPC324224
0.6154 Remote Similarity NPC472808
0.6154 Remote Similarity NPC63354
0.6047 Remote Similarity NPC203382
0.6042 Remote Similarity NPC82446
0.6038 Remote Similarity NPC129150
0.6038 Remote Similarity NPC294938
0.5926 Remote Similarity NPC189700
0.5926 Remote Similarity NPC254095
0.5926 Remote Similarity NPC474084
0.5926 Remote Similarity NPC223679
0.5918 Remote Similarity NPC275316
0.5918 Remote Similarity NPC15789
0.5897 Remote Similarity NPC144407
0.5854 Remote Similarity NPC9290
0.5849 Remote Similarity NPC51846
0.5818 Remote Similarity NPC82465
0.5818 Remote Similarity NPC302564
0.5818 Remote Similarity NPC97570
0.5789 Remote Similarity NPC242117
0.5778 Remote Similarity NPC57923
0.5778 Remote Similarity NPC169098
0.5769 Remote Similarity NPC218486
0.575 Remote Similarity NPC146507
0.575 Remote Similarity NPC250734
0.575 Remote Similarity NPC310810
0.5745 Remote Similarity NPC270706
0.5741 Remote Similarity NPC293437
0.5741 Remote Similarity NPC135863
0.5741 Remote Similarity NPC249850
0.5741 Remote Similarity NPC283502
0.5714 Remote Similarity NPC130953
0.5714 Remote Similarity NPC313553
0.5652 Remote Similarity NPC270796
0.5641 Remote Similarity NPC273054
0.5636 Remote Similarity NPC34416
0.5636 Remote Similarity NPC471619
0.5636 Remote Similarity NPC21946
0.5625 Remote Similarity NPC128280
0.5614 Remote Similarity NPC26810
0.561 Remote Similarity NPC72258
0.561 Remote Similarity NPC58957
0.56 Remote Similarity NPC236338

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC297363 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
0.9091 High Similarity NPD8573 Approved
0.8125 Intermediate Similarity NPD8187 Phase 3
0.7368 Intermediate Similarity NPD9115 Approved
0.6739 Remote Similarity NPD4220 Pre-registration
0.6667 Remote Similarity NPD9114 Clinical (unspecified phase)
0.6 Remote Similarity NPD9411 Phase 1
0.5652 Remote Similarity NPD5326 Phase 3

Structure

External Identifiers

PubChem CID   637090
ChEMBL   CHEMBL1213528
ZINC  

Physicochemical Properties

Molecular Weight:  86.04
ALogP:  0.5608
MLogP:  1.68
XLogP:  0.736
# Rotatable Bonds:  3
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs