Natural Product: NPC270334

Natural Product ID:  NPC270334
Common Name:   3-Hydroxybutan-2-One
IUPAC Name:   3-hydroxybutan-2-one
Synonyms:  
Molecular Formula:   C4H8O2
Standard InCHIKey:  ROWKJAVDOGWPAT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Canonical SMILES:  CC(=O)C(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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota TCM_Taiwan*
NPO2666 Streptomyces cinnamonensis Species Streptomycetaceae Bacteria StreptomeDB*
NPO22373 Streptomyces spectabilis Species Streptomycetaceae Bacteria StreptomeDB*
NPO13847 Streptomyces avermitilis Species Streptomycetaceae Bacteria StreptomeDB*
NPO4890 Streptomyces rimosus Species Streptomycetaceae Bacteria StreptomeDB*
NPO10330 Streptomyces coelicolor Species Streptomycetaceae Bacteria StreptomeDB*
NPO4991 Streptomyces virginiae Species Streptomycetaceae Bacteria StreptomeDB*
NPO20899 Streptomyces lividans Species Streptomycetaceae Bacteria StreptomeDB*
NPO25944 Streptomyces aureofaciens Species Streptomycetaceae Bacteria StreptomeDB*
NPO6232 Streptomyces griseus Species Streptomycetaceae Bacteria StreptomeDB*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO10597 Fructus syzygii NA NA NA TCMID*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*
NPO23448 Vinegar NA NA NA TCMID*
NPO22234 Ficus carica Species Moraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 172.3 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 NPC270334 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
0.7857 Intermediate Similarity NPC82694
0.7647 Intermediate Similarity NPC5505
0.75 Intermediate Similarity NPC307739
0.75 Intermediate Similarity NPC76217
0.7407 Intermediate Similarity NPC299484
0.7353 Intermediate Similarity NPC325165
0.7297 Intermediate Similarity NPC320331
0.7241 Intermediate Similarity NPC88887
0.7241 Intermediate Similarity NPC140389
0.7143 Intermediate Similarity NPC103612
0.7143 Intermediate Similarity NPC24967
0.7143 Intermediate Similarity NPC39977
0.7027 Intermediate Similarity NPC316217
0.7027 Intermediate Similarity NPC222792
0.7 Intermediate Similarity NPC286233
0.697 Remote Similarity NPC261351
0.6897 Remote Similarity NPC245688
0.6897 Remote Similarity NPC114270
0.6875 Remote Similarity NPC292641
0.6857 Remote Similarity NPC168052
0.6857 Remote Similarity NPC250870
0.6857 Remote Similarity NPC191084
0.6667 Remote Similarity NPC163707
0.6667 Remote Similarity NPC232554
0.6667 Remote Similarity NPC190797
0.6667 Remote Similarity NPC5934
0.6571 Remote Similarity NPC307027
0.6571 Remote Similarity NPC127142
0.65 Remote Similarity NPC313565
0.65 Remote Similarity NPC259982
0.65 Remote Similarity NPC228782
0.6471 Remote Similarity NPC212144
0.6452 Remote Similarity NPC560
0.6429 Remote Similarity NPC294703
0.6341 Remote Similarity NPC319680
0.6333 Remote Similarity NPC157340
0.6333 Remote Similarity NPC87529
0.6333 Remote Similarity NPC94144
0.6296 Remote Similarity NPC171188
0.6296 Remote Similarity NPC311000
0.6296 Remote Similarity NPC211453
0.625 Remote Similarity NPC320326
0.625 Remote Similarity NPC272307
0.625 Remote Similarity NPC35661
0.625 Remote Similarity NPC474361
0.6216 Remote Similarity NPC159089
0.6216 Remote Similarity NPC233231
0.6207 Remote Similarity NPC219266
0.6207 Remote Similarity NPC88839
0.6207 Remote Similarity NPC110344
0.6207 Remote Similarity NPC222945
0.6176 Remote Similarity NPC198126
0.6071 Remote Similarity NPC236761
0.6071 Remote Similarity NPC147212
0.6061 Remote Similarity NPC33415
0.6061 Remote Similarity NPC159845
0.6061 Remote Similarity NPC52362
0.6061 Remote Similarity NPC301586
0.6053 Remote Similarity NPC109026
0.6 Remote Similarity NPC185768
0.6 Remote Similarity NPC52403
0.6 Remote Similarity NPC33928
0.5946 Remote Similarity NPC316685
0.5938 Remote Similarity NPC252154
0.5938 Remote Similarity NPC127134
0.5938 Remote Similarity NPC230726
0.5938 Remote Similarity NPC149209
0.5938 Remote Similarity NPC314668
0.5897 Remote Similarity NPC38930
0.5882 Remote Similarity NPC110884
0.5862 Remote Similarity NPC141986
0.5854 Remote Similarity NPC24751
0.5854 Remote Similarity NPC97444
0.5854 Remote Similarity NPC121018
0.5854 Remote Similarity NPC100742
0.5854 Remote Similarity NPC19044
0.5854 Remote Similarity NPC192402
0.5833 Remote Similarity NPC94196
0.5814 Remote Similarity NPC242655
0.5814 Remote Similarity NPC469781
0.5814 Remote Similarity NPC270088
0.5814 Remote Similarity NPC38891
0.5806 Remote Similarity NPC30338
0.5806 Remote Similarity NPC199270
0.5806 Remote Similarity NPC23071
0.5806 Remote Similarity NPC256186
0.5778 Remote Similarity NPC172086
0.5778 Remote Similarity NPC247546
0.575 Remote Similarity NPC329545
0.5714 Remote Similarity NPC320981
0.5676 Remote Similarity NPC7814
0.5667 Remote Similarity NPC32603
0.5667 Remote Similarity NPC37479
0.5667 Remote Similarity NPC181153
0.5667 Remote Similarity NPC83723
0.5641 Remote Similarity NPC317945
0.5625 Remote Similarity NPC35155
0.5625 Remote Similarity NPC304786
0.5625 Remote Similarity NPC213764
0.5625 Remote Similarity NPC275462
0.5625 Remote Similarity NPC32280
0.5625 Remote Similarity NPC41485
0.5625 Remote Similarity NPC165122

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC270334 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
0.7857 Intermediate Similarity NPD8207 Approved
0.75 Intermediate Similarity NPD8202 Approved
0.75 Intermediate Similarity NPD8205 Approved
0.7188 Intermediate Similarity NPD8203 Approved
0.7188 Intermediate Similarity NPD54 Approved
0.7188 Intermediate Similarity NPD55 Approved
0.7188 Intermediate Similarity NPD8204 Approved
0.7188 Intermediate Similarity NPD8206 Approved
0.7 Intermediate Similarity NPD8189 Approved
0.6897 Remote Similarity NPD8225 Phase 3
0.6667 Remote Similarity NPD8856 Phase 2
0.6667 Remote Similarity NPD8224 Approved
0.6333 Remote Similarity NPD8226 Approved
0.6296 Remote Similarity NPD8223 Approved
0.6176 Remote Similarity NPD8618 Approved
0.6061 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5938 Remote Similarity NPD8989 Approved
0.5882 Remote Similarity NPD8617 Approved
0.5882 Remote Similarity NPD8619 Approved
0.5854 Remote Similarity NPD8603 Approved
0.5854 Remote Similarity NPD8605 Approved
0.5854 Remote Similarity NPD8602 Approved
0.5854 Remote Similarity NPD8601 Approved
0.5854 Remote Similarity NPD8599 Approved
0.5854 Remote Similarity NPD8600 Approved
0.5854 Remote Similarity NPD8598 Approved
0.5854 Remote Similarity NPD8604 Approved
0.5778 Remote Similarity NPD9005 Phase 3
0.5778 Remote Similarity NPD9003 Clinical (unspecified phase)
0.5778 Remote Similarity NPD9004 Approved
0.5714 Remote Similarity NPD8590 Approved
0.5676 Remote Similarity NPD8857 Approved
0.5667 Remote Similarity NPD8190 Phase 2
0.5667 Remote Similarity NPD8201 Phase 2
0.5641 Remote Similarity NPD9131 Discovery

Structure

External Identifiers

PubChem CID   179
ChEMBL   CHEMBL3561873
ZINC  

Physicochemical Properties

Molecular Weight:  88.05
ALogP:  -0.82
MLogP:  1.68
XLogP:  -0.326
# Rotatable Bonds:  4
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Similar NPs/Drugs