Natural Product: NPC35155

Natural Product ID:  NPC35155
Common Name:   Propan-2-Yl Formate
IUPAC Name:   propan-2-yl formate
Synonyms:  
Molecular Formula:   C4H8O2
Standard InCHIKey:  RMOUBSOVHSONPZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
Canonical SMILES:  O=COC(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
NPO7443 Platycodon grandiforus Species Campanulaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 65004.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 58400.4 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 65526.3 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 72936.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5840 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 65526.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1949.4 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 65526.3 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 58400.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 72936.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 52049.4 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 58400.4 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 58400.4 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 23249.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 46389.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25878.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 36848.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13074.2 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 NPC35155 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
0.913 High Similarity NPC208021
0.875 High Similarity NPC8368
0.8077 Intermediate Similarity NPC127134
0.7826 Intermediate Similarity NPC173862
0.75 Intermediate Similarity NPC88135
0.75 Intermediate Similarity NPC159398
0.7308 Intermediate Similarity NPC110107
0.7037 Intermediate Similarity NPC41485
0.7037 Intermediate Similarity NPC32280
0.7037 Intermediate Similarity NPC3693
0.6923 Remote Similarity NPC8187
0.6923 Remote Similarity NPC2419
0.6923 Remote Similarity NPC23508
0.6786 Remote Similarity NPC166804
0.6786 Remote Similarity NPC201132
0.6774 Remote Similarity NPC281883
0.6562 Remote Similarity NPC147054
0.6552 Remote Similarity NPC143211
0.6552 Remote Similarity NPC248233
0.6538 Remote Similarity NPC308490
0.6452 Remote Similarity NPC5934
0.6429 Remote Similarity NPC28246
0.6333 Remote Similarity NPC281943
0.6333 Remote Similarity NPC317739
0.6296 Remote Similarity NPC30787
0.6296 Remote Similarity NPC203105
0.6176 Remote Similarity NPC325165
0.6129 Remote Similarity NPC312003
0.6129 Remote Similarity NPC127696
0.6087 Remote Similarity NPC117411
0.6071 Remote Similarity NPC184593
0.6061 Remote Similarity NPC217218
0.6 Remote Similarity NPC328688
0.6 Remote Similarity NPC24967
0.6 Remote Similarity NPC321699
0.6 Remote Similarity NPC103612
0.6 Remote Similarity NPC137050
0.6 Remote Similarity NPC272307
0.5938 Remote Similarity NPC265882
0.5938 Remote Similarity NPC21374
0.5938 Remote Similarity NPC302611
0.5926 Remote Similarity NPC299484
0.5926 Remote Similarity NPC37479
0.5862 Remote Similarity NPC140389
0.5862 Remote Similarity NPC88887
0.5806 Remote Similarity NPC55956
0.5769 Remote Similarity NPC37493
0.5769 Remote Similarity NPC43196
0.5769 Remote Similarity NPC163707
0.5758 Remote Similarity NPC12904
0.5758 Remote Similarity NPC40965
0.5714 Remote Similarity NPC191084
0.5714 Remote Similarity NPC39977
0.5714 Remote Similarity NPC168052
0.5714 Remote Similarity NPC250870
0.5714 Remote Similarity NPC133819
0.5667 Remote Similarity NPC211250
0.5625 Remote Similarity NPC270334
0.5625 Remote Similarity NPC232172
0.5625 Remote Similarity NPC180423

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC35155 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
0.8077 Intermediate Similarity NPD8989 Approved
0.6774 Remote Similarity NPD9636 Phase 2
0.6452 Remote Similarity NPD8856 Phase 2
0.6 Remote Similarity NPD370 Phase 3
0.5833 Remote Similarity NPD8547 Phase 2
0.5769 Remote Similarity NPD8224 Approved
0.5667 Remote Similarity NPD8548 Clinical (unspecified phase)
0.5667 Remote Similarity NPD8992 Approved
0.5625 Remote Similarity NPD9191 Approved

Structure

External Identifiers

PubChem CID   12257
ChEMBL   CHEMBL3184082
ZINC  

Physicochemical Properties

Molecular Weight:  88.05
ALogP:  -0.1078
MLogP:  1.68
XLogP:  0.888
# Rotatable Bonds:  4
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs