Natural Product: NPC312003

Natural Product ID:  NPC312003
Common Name:   1-Acetyloxyethyl Acetate
IUPAC Name:   1-acetyloxyethyl acetate
Synonyms:  
Molecular Formula:   C6H10O4
Standard InCHIKey:  ACKALUBLCWJVNB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3
Canonical SMILES:  CC(OC(=O)C)OC(=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
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota TM-MC*
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota TM-MC*
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota TM-MC*
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 70687.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2814.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2009.6 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 NPC312003 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
0.8148 Intermediate Similarity NPC184593
0.7778 Intermediate Similarity NPC2419
0.7778 Intermediate Similarity NPC23508
0.75 Intermediate Similarity NPC110107
0.7407 Intermediate Similarity NPC308490
0.7241 Intermediate Similarity NPC32280
0.7241 Intermediate Similarity NPC41485
0.7241 Intermediate Similarity NPC3693
0.7143 Intermediate Similarity NPC30787
0.7 Intermediate Similarity NPC166804
0.7 Intermediate Similarity NPC201132
0.7 Intermediate Similarity NPC127134
0.6875 Remote Similarity NPC232172
0.6774 Remote Similarity NPC143211
0.6774 Remote Similarity NPC248233
0.6667 Remote Similarity NPC37493
0.6667 Remote Similarity NPC265882
0.6562 Remote Similarity NPC281943
0.6562 Remote Similarity NPC88135
0.6562 Remote Similarity NPC317739
0.6552 Remote Similarity NPC208021
0.6552 Remote Similarity NPC203105
0.6552 Remote Similarity NPC8187
0.6471 Remote Similarity NPC281883
0.6364 Remote Similarity NPC127696
0.6333 Remote Similarity NPC8368
0.6296 Remote Similarity NPC137050
0.6286 Remote Similarity NPC108238
0.6176 Remote Similarity NPC21374
0.6176 Remote Similarity NPC5934
0.6129 Remote Similarity NPC35155
0.6129 Remote Similarity NPC28246
0.6111 Remote Similarity NPC140229
0.6071 Remote Similarity NPC173862
0.6061 Remote Similarity NPC55956
0.6061 Remote Similarity NPC231957
0.6 Remote Similarity NPC40965
0.6 Remote Similarity NPC12904
0.5938 Remote Similarity NPC211250
0.5882 Remote Similarity NPC180423
0.5862 Remote Similarity NPC260610
0.5833 Remote Similarity NPC35371
0.5833 Remote Similarity NPC41007
0.5833 Remote Similarity NPC286695
0.5833 Remote Similarity NPC168714
0.5833 Remote Similarity NPC178643
0.5833 Remote Similarity NPC322892
0.5676 Remote Similarity NPC154396
0.5676 Remote Similarity NPC63354
0.5676 Remote Similarity NPC286498

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC312003 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
0.7586 Intermediate Similarity NPD8992 Approved
0.7 Intermediate Similarity NPD8989 Approved
0.6471 Remote Similarity NPD9636 Phase 2
0.6176 Remote Similarity NPD8856 Phase 2
0.6111 Remote Similarity NPD900 Approved

Structure

External Identifiers

PubChem CID   222536
ChEMBL   CHEMBL3187663
ZINC  

Physicochemical Properties

Molecular Weight:  146.06
ALogP:  0.3109
MLogP:  1.68
XLogP:  0.869
# Rotatable Bonds:  7
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  10

Download Data

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