Natural Product: NPC473991

Natural Product ID:  NPC473991
Common Name:   1-Butoxy-2-Methyl-1-(2-Methylpropoxy)Propan-2-Ol
IUPAC Name:   1-butoxy-2-methyl-1-(2-methylpropoxy)propan-2-ol
Synonyms:  
Molecular Formula:   C12H26O3
Standard InCHIKey:  XDNTYWKFQWLSGQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H26O3/c1-6-7-8-14-11(12(4,5)13)15-9-10(2)3/h10-11,13H,6-9H2,1-5H3
Canonical SMILES:  CCCCOC(C(O)(C)C)OCC(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
NPO32854 vibrio angustum s14 Species Vibrionaceae Bacteria PMID[11325243]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1726 Organism Vibrio harveyi Vibrio harveyi FC = 32 12617583

  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 NPC473991 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
0.6944 Remote Similarity NPC238135
0.6585 Remote Similarity NPC313405
0.64 Remote Similarity NPC23134
0.64 Remote Similarity NPC124963
0.64 Remote Similarity NPC233726
0.6389 Remote Similarity NPC128335
0.6296 Remote Similarity NPC219040
0.6286 Remote Similarity NPC184593
0.6216 Remote Similarity NPC272307
0.6111 Remote Similarity NPC304786
0.6087 Remote Similarity NPC320189
0.6087 Remote Similarity NPC86191
0.6087 Remote Similarity NPC213159
0.6087 Remote Similarity NPC291502
0.6087 Remote Similarity NPC298699
0.6087 Remote Similarity NPC134252
0.6087 Remote Similarity NPC317182
0.6078 Remote Similarity NPC326533
0.6071 Remote Similarity NPC143326
0.6038 Remote Similarity NPC303727
0.6 Remote Similarity NPC282143
0.6 Remote Similarity NPC30787
0.6 Remote Similarity NPC82512
0.6 Remote Similarity NPC299781
0.6 Remote Similarity NPC42503
0.6 Remote Similarity NPC157193
0.5965 Remote Similarity NPC472026
0.5946 Remote Similarity NPC329496
0.5946 Remote Similarity NPC317724
0.5946 Remote Similarity NPC230452
0.5918 Remote Similarity NPC321087
0.5918 Remote Similarity NPC277475
0.5849 Remote Similarity NPC67660
0.5849 Remote Similarity NPC246558
0.5849 Remote Similarity NPC157514
0.5849 Remote Similarity NPC165198
0.5849 Remote Similarity NPC130683
0.5849 Remote Similarity NPC242073
0.5849 Remote Similarity NPC145112
0.5849 Remote Similarity NPC269166
0.5849 Remote Similarity NPC323361
0.5849 Remote Similarity NPC58629
0.5849 Remote Similarity NPC107914
0.5849 Remote Similarity NPC89145
0.5833 Remote Similarity NPC237965
0.5833 Remote Similarity NPC318912
0.5818 Remote Similarity NPC148424
0.58 Remote Similarity NPC14144
0.5714 Remote Similarity NPC308490
0.5714 Remote Similarity NPC472025
0.5714 Remote Similarity NPC176017
0.5714 Remote Similarity NPC255377
0.5714 Remote Similarity NPC69445
0.5714 Remote Similarity NPC285364
0.5714 Remote Similarity NPC289758
0.5714 Remote Similarity NPC73906
0.5714 Remote Similarity NPC165846
0.5714 Remote Similarity NPC21209
0.5714 Remote Similarity NPC199857
0.5714 Remote Similarity NPC92246
0.569 Remote Similarity NPC155457
0.5667 Remote Similarity NPC31496
0.5614 Remote Similarity NPC320032
0.5614 Remote Similarity NPC322855
0.56 Remote Similarity NPC230789
0.56 Remote Similarity NPC252918

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473991 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
0.6591 Remote Similarity NPD8967 Approved
0.6087 Remote Similarity NPD8788 Approved
0.6078 Remote Similarity NPD905 Approved
0.6078 Remote Similarity NPD904 Phase 3
0.5962 Remote Similarity NPD2269 Approved
0.5946 Remote Similarity NPD8992 Approved
0.5849 Remote Similarity NPD890 Clinical (unspecified phase)
0.5849 Remote Similarity NPD888 Phase 3
0.5849 Remote Similarity NPD891 Phase 3
0.5849 Remote Similarity NPD894 Approved
0.5849 Remote Similarity NPD895 Approved
0.5849 Remote Similarity NPD889 Approved
0.5849 Remote Similarity NPD892 Phase 3
0.5849 Remote Similarity NPD887 Approved
0.5849 Remote Similarity NPD893 Approved
0.5818 Remote Similarity NPD2267 Suspended
0.5769 Remote Similarity NPD9423 Discontinued
0.5769 Remote Similarity NPD9424 Approved
0.5714 Remote Similarity NPD8997 Approved
0.5714 Remote Similarity NPD8998 Phase 2
0.5714 Remote Similarity NPD8993 Phase 1
0.5714 Remote Similarity NPD8999 Phase 3
0.5714 Remote Similarity NPD9000 Phase 3

Structure

External Identifiers

PubChem CID   10632626
ChEMBL   CHEMBL457565
ZINC  

Physicochemical Properties

Molecular Weight:  218.19
ALogP:  0.0292
MLogP:  2.45
XLogP:  2.6
# Rotatable Bonds:  14
Polar Surface Area:  38.69
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  15

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs