Natural Product: NPC308418

Natural Product ID:  NPC308418
Common Name:   3-Methylbut-2-Enoic Acid
IUPAC Name:   3-methylbut-2-enoic acid
Synonyms:  
Molecular Formula:   C5H8O2
Standard InCHIKey:  YYPNJNDODFVZLE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
Canonical SMILES:  CC(=CC(=O)O)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
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota TCMSP*
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota TM-MC*
NPO15890 Actaea cimicifuga Species Ranunculaceae Eukaryota TM-MC*
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota TM-MC*
NPO2727 Actaea simplex Species Ranunculaceae 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 ED50 = 5.2 umol/kg 7650693
NPT525 Individual Protein Hydroxycarboxylic acid receptor 2 Homo sapiens Activity = 0 % 21167710
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10870.7 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 NPC308418 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 NPC60675
0.8571 High Similarity NPC297363
0.8378 Intermediate Similarity NPC63598
0.8049 Intermediate Similarity NPC304079
0.8049 Intermediate Similarity NPC6963
0.7949 Intermediate Similarity NPC8270
0.7778 Intermediate Similarity NPC98098
0.7778 Intermediate Similarity NPC217161
0.7778 Intermediate Similarity NPC224651
0.775 Intermediate Similarity NPC221250
0.7674 Intermediate Similarity NPC87137
0.7674 Intermediate Similarity NPC308331
0.7632 Intermediate Similarity NPC107877
0.7561 Intermediate Similarity NPC102879
0.7333 Intermediate Similarity NPC126184
0.725 Intermediate Similarity NPC298413
0.7174 Intermediate Similarity NPC221467
0.7143 Intermediate Similarity NPC41409
0.7021 Intermediate Similarity NPC43053
0.6944 Remote Similarity NPC242117
0.6857 Remote Similarity NPC20903
0.6739 Remote Similarity NPC128520
0.6667 Remote Similarity NPC270706
0.6667 Remote Similarity NPC323552
0.6667 Remote Similarity NPC297608
0.66 Remote Similarity NPC218486
0.66 Remote Similarity NPC474127
0.6596 Remote Similarity NPC137419
0.6596 Remote Similarity NPC122212
0.6522 Remote Similarity NPC128280
0.65 Remote Similarity NPC9290
0.6316 Remote Similarity NPC273054
0.6279 Remote Similarity NPC281043
0.6279 Remote Similarity NPC250954
0.625 Remote Similarity NPC234084
0.6226 Remote Similarity NPC294938
0.6226 Remote Similarity NPC129150
0.6226 Remote Similarity NPC283502
0.6226 Remote Similarity NPC293437
0.6226 Remote Similarity NPC249850
0.6226 Remote Similarity NPC135863
0.6216 Remote Similarity NPC280312
0.6154 Remote Similarity NPC109034
0.6154 Remote Similarity NPC266979
0.6122 Remote Similarity NPC236338
0.6122 Remote Similarity NPC15789
0.6111 Remote Similarity NPC471619
0.6111 Remote Similarity NPC21946
0.6111 Remote Similarity NPC254095
0.6111 Remote Similarity NPC189700
0.6111 Remote Similarity NPC223679
0.6047 Remote Similarity NPC147824
0.6 Remote Similarity NPC63354
0.6 Remote Similarity NPC169098
0.6 Remote Similarity NPC82465
0.6 Remote Similarity NPC15129
0.6 Remote Similarity NPC12889
0.5957 Remote Similarity NPC47946
0.5957 Remote Similarity NPC26600
0.5893 Remote Similarity NPC305973
0.5893 Remote Similarity NPC130953
0.5882 Remote Similarity NPC191643
0.5854 Remote Similarity NPC269641
0.5854 Remote Similarity NPC122676
0.5833 Remote Similarity NPC314668
0.5833 Remote Similarity NPC197467
0.5833 Remote Similarity NPC230726
0.5789 Remote Similarity NPC317025
0.5789 Remote Similarity NPC329416
0.5789 Remote Similarity NPC326645
0.5789 Remote Similarity NPC317177
0.5778 Remote Similarity NPC159773
0.5741 Remote Similarity NPC472808
0.5741 Remote Similarity NPC51846
0.5741 Remote Similarity NPC324224
0.5714 Remote Similarity NPC65353
0.5714 Remote Similarity NPC90490
0.569 Remote Similarity NPC475073
0.569 Remote Similarity NPC68110
0.569 Remote Similarity NPC473737
0.569 Remote Similarity NPC2328
0.5682 Remote Similarity NPC255042
0.5682 Remote Similarity NPC182840
0.5682 Remote Similarity NPC29091
0.5682 Remote Similarity NPC103213
0.566 Remote Similarity NPC154626
0.566 Remote Similarity NPC189677
0.566 Remote Similarity NPC478120
0.5652 Remote Similarity NPC318351
0.5652 Remote Similarity NPC57923
0.5614 Remote Similarity NPC98519
0.561 Remote Similarity NPC250734
0.56 Remote Similarity NPC267110
0.56 Remote Similarity NPC82446
0.56 Remote Similarity NPC135698

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC308418 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
0.7778 Intermediate Similarity NPD8573 Approved
0.7429 Intermediate Similarity NPD9114 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD4220 Pre-registration
0.6977 Remote Similarity NPD9411 Phase 1
0.6857 Remote Similarity NPD8187 Phase 3
0.675 Remote Similarity NPD9115 Approved
0.5789 Remote Similarity NPD4194 Approved
0.5789 Remote Similarity NPD4191 Approved
0.5789 Remote Similarity NPD4192 Approved
0.5789 Remote Similarity NPD4193 Approved

Structure

External Identifiers

PubChem CID   10931
ChEMBL   CHEMBL115725
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  1.2097
MLogP:  1.79
XLogP:  0.798
# Rotatable Bonds:  4
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs