Natural Product: NPC128335

Natural Product ID:  NPC128335
Common Name:   Butoxyethanol
IUPAC Name:   2-butoxyethanol
Synonyms:   butoxyethanol
Molecular Formula:   C6H14O2
Standard InCHIKey:  POAOYUHQDCAZBD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
Canonical SMILES:  CCCCOCCO
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO29564 Farfarae flos NA NA NA TCMSP*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 10 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 501.2 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21864.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61622.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54427.3 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 NPC128335 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
0.9583 High Similarity NPC304786
0.9231 High Similarity NPC238135
0.9167 High Similarity NPC237965
0.9167 High Similarity NPC318912
0.8846 High Similarity NPC272307
0.8462 Intermediate Similarity NPC317724
0.7778 Intermediate Similarity NPC230452
0.7778 Intermediate Similarity NPC329496
0.75 Intermediate Similarity NPC43196
0.7407 Intermediate Similarity NPC140389
0.72 Intermediate Similarity NPC294703
0.7188 Intermediate Similarity NPC227267
0.7037 Intermediate Similarity NPC114270
0.6923 Remote Similarity NPC219266
0.6897 Remote Similarity NPC320326
0.6857 Remote Similarity NPC197039
0.6786 Remote Similarity NPC88887
0.6765 Remote Similarity NPC313405
0.6765 Remote Similarity NPC24967
0.6765 Remote Similarity NPC103612
0.6667 Remote Similarity NPC301586
0.6667 Remote Similarity NPC149567
0.6667 Remote Similarity NPC33415
0.6667 Remote Similarity NPC52403
0.6538 Remote Similarity NPC321400
0.6538 Remote Similarity NPC61373
0.6486 Remote Similarity NPC152008
0.6471 Remote Similarity NPC325165
0.6429 Remote Similarity NPC245688
0.6429 Remote Similarity NPC23071
0.6429 Remote Similarity NPC256186
0.6429 Remote Similarity NPC94144
0.6429 Remote Similarity NPC199270
0.6429 Remote Similarity NPC87529
0.6429 Remote Similarity NPC157340
0.64 Remote Similarity NPC311000
0.6389 Remote Similarity NPC473991
0.6296 Remote Similarity NPC299484
0.6296 Remote Similarity NPC88839
0.6296 Remote Similarity NPC110344
0.6207 Remote Similarity NPC213764
0.6207 Remote Similarity NPC232554
0.6207 Remote Similarity NPC275462
0.6207 Remote Similarity NPC3693
0.6154 Remote Similarity NPC163707
0.6154 Remote Similarity NPC327092
0.6154 Remote Similarity NPC236761
0.6129 Remote Similarity NPC88135
0.6071 Remote Similarity NPC39977
0.6061 Remote Similarity NPC127074
0.6061 Remote Similarity NPC149070
0.6061 Remote Similarity NPC187058
0.6061 Remote Similarity NPC197207
0.6061 Remote Similarity NPC182541
0.6053 Remote Similarity NPC266553
0.6 Remote Similarity NPC560
0.6 Remote Similarity NPC166804
0.5862 Remote Similarity NPC8368
0.5862 Remote Similarity NPC110107
0.5833 Remote Similarity NPC2724
0.5833 Remote Similarity NPC5505
0.5806 Remote Similarity NPC39869
0.5806 Remote Similarity NPC276332
0.5806 Remote Similarity NPC248233
0.5806 Remote Similarity NPC143211
0.575 Remote Similarity NPC86191
0.575 Remote Similarity NPC320189
0.575 Remote Similarity NPC134252
0.575 Remote Similarity NPC291502
0.575 Remote Similarity NPC298699
0.575 Remote Similarity NPC213159
0.575 Remote Similarity NPC317182
0.5714 Remote Similarity NPC83726
0.5714 Remote Similarity NPC140229
0.5667 Remote Similarity NPC32280
0.5667 Remote Similarity NPC41485
0.5667 Remote Similarity NPC190797
0.5641 Remote Similarity NPC203382
0.5625 Remote Similarity NPC317739
0.5625 Remote Similarity NPC279895
0.5625 Remote Similarity NPC159845
0.5625 Remote Similarity NPC281943
0.5625 Remote Similarity NPC316272
0.561 Remote Similarity NPC70756
0.561 Remote Similarity NPC320240
0.561 Remote Similarity NPC29721

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC128335 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
0.7037 Intermediate Similarity NPD8225 Phase 3
0.6667 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7374 Approved
0.6486 Remote Similarity NPD7536 Approved
0.6429 Remote Similarity NPD8226 Approved
0.64 Remote Similarity NPD8223 Approved
0.625 Remote Similarity NPD8547 Phase 2
0.6154 Remote Similarity NPD8224 Approved
0.6061 Remote Similarity NPD8814 Phase 3
0.5897 Remote Similarity NPD8967 Approved
0.575 Remote Similarity NPD8957 Approved
0.575 Remote Similarity NPD8788 Approved
0.561 Remote Similarity NPD9006 Approved

Structure

External Identifiers

PubChem CID   8133
ChEMBL   CHEMBL284588
ZINC  

Physicochemical Properties

Molecular Weight:  118.10
ALogP:  -1.1043
MLogP:  1.9
XLogP:  0.661
# Rotatable Bonds:  7
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs