Natural Product: NPC152773

Natural Product ID:  NPC152773
Common Name:   Tert-Butanol
IUPAC Name:   2-methylpropan-2-ol
Synonyms:  
Molecular Formula:   C4H10O
Standard InCHIKey:  DKGAVHZHDRPRBM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Canonical SMILES:  CC(O)(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
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 16177075.04 nM 10.1007/s00044-009-9166-z
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 17106 ug/ml 12926880
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 229086765.3 nM 12926880

  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 NPC152773 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
0.8947 High Similarity NPC106054
0.7895 Intermediate Similarity NPC328688
0.6957 Remote Similarity NPC58351
0.6818 Remote Similarity NPC299484
0.6818 Remote Similarity NPC110344
0.6818 Remote Similarity NPC88839
0.6667 Remote Similarity NPC163707
0.6667 Remote Similarity NPC190797
0.6667 Remote Similarity NPC69906
0.6522 Remote Similarity NPC39977
0.6364 Remote Similarity NPC294703
0.625 Remote Similarity NPC23071
0.625 Remote Similarity NPC94144
0.625 Remote Similarity NPC245688
0.625 Remote Similarity NPC256186
0.625 Remote Similarity NPC87529
0.619 Remote Similarity NPC211453
0.619 Remote Similarity NPC311000
0.6087 Remote Similarity NPC83723
0.6 Remote Similarity NPC232554
0.6 Remote Similarity NPC88887
0.6 Remote Similarity NPC140389
0.5926 Remote Similarity NPC52362
0.5909 Remote Similarity NPC147212
0.5862 Remote Similarity NPC212144
0.5833 Remote Similarity NPC52403
0.5769 Remote Similarity NPC560
0.5769 Remote Similarity NPC314668
0.5769 Remote Similarity NPC230726
0.5667 Remote Similarity NPC94196
0.5652 Remote Similarity NPC141986
0.56 Remote Similarity NPC114270
0.56 Remote Similarity NPC91093

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC152773 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
0.7391 Intermediate Similarity NPD8956 Approved
0.6667 Remote Similarity NPD8606 Approved
0.6667 Remote Similarity NPD8224 Approved
0.619 Remote Similarity NPD8223 Approved
0.56 Remote Similarity NPD8225 Phase 3

Structure

External Identifiers

PubChem CID   6386
ChEMBL   CHEMBL16502
ZINC  

Physicochemical Properties

Molecular Weight:  74.07
ALogP:  0.5733
MLogP:  1.79
XLogP:  0.801
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs