Natural Product: NPC321699

Natural Product ID:  NPC321699
Common Name:   5-Methyloxolan-2-One
IUPAC Name:   5-methyloxolan-2-one
Synonyms:  
Molecular Formula:   C5H8O2
Standard InCHIKey:  GAEKPEKOJKCEMS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Canonical SMILES:  CC1CCC(=O)O1
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]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[2338430]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 15000000 nM 15916432
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 4690 nM 22137345
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki > 100000 nM 22137345
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 920 nM 22137345
NPT2 Others Unspecified Potency 21872.4 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 NPC321699 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
0.9167 High Similarity NPC94368
0.8462 Intermediate Similarity NPC176500
0.8049 Intermediate Similarity NPC273545
0.8 Intermediate Similarity NPC286695
0.7879 Intermediate Similarity NPC234005
0.7857 Intermediate Similarity NPC105329
0.7857 Intermediate Similarity NPC145045
0.7857 Intermediate Similarity NPC52700
0.7857 Intermediate Similarity NPC63182
0.7714 Intermediate Similarity NPC12904
0.7576 Intermediate Similarity NPC248233
0.7576 Intermediate Similarity NPC143211
0.75 Intermediate Similarity NPC99700
0.7368 Intermediate Similarity NPC154642
0.7368 Intermediate Similarity NPC80396
0.7297 Intermediate Similarity NPC154396
0.7273 Intermediate Similarity NPC127134
0.7273 Intermediate Similarity NPC166804
0.7143 Intermediate Similarity NPC248139
0.7105 Intermediate Similarity NPC289344
0.7059 Intermediate Similarity NPC283626
0.7045 Intermediate Similarity NPC282440
0.7027 Intermediate Similarity NPC217218
0.7027 Intermediate Similarity NPC108238
0.7027 Intermediate Similarity NPC322892
0.697 Remote Similarity NPC28246
0.697 Remote Similarity NPC41485
0.697 Remote Similarity NPC3693
0.697 Remote Similarity NPC32280
0.6957 Remote Similarity NPC46254
0.6944 Remote Similarity NPC21374
0.6923 Remote Similarity NPC80641
0.6923 Remote Similarity NPC233231
0.6857 Remote Similarity NPC88135
0.6842 Remote Similarity NPC7814
0.6842 Remote Similarity NPC57499
0.6829 Remote Similarity NPC81263
0.6829 Remote Similarity NPC80234
0.6818 Remote Similarity NPC47363
0.6818 Remote Similarity NPC287231
0.6757 Remote Similarity NPC40965
0.675 Remote Similarity NPC14608
0.6667 Remote Similarity NPC149299
0.6667 Remote Similarity NPC174368
0.6667 Remote Similarity NPC110107
0.6667 Remote Similarity NPC250028
0.6667 Remote Similarity NPC256163
0.6667 Remote Similarity NPC40597
0.6667 Remote Similarity NPC155872
0.6667 Remote Similarity NPC180423
0.6579 Remote Similarity NPC41007
0.6579 Remote Similarity NPC168714
0.6579 Remote Similarity NPC178643
0.6579 Remote Similarity NPC35371
0.6522 Remote Similarity NPC326957
0.6512 Remote Similarity NPC53541
0.6486 Remote Similarity NPC302611
0.6486 Remote Similarity NPC5934
0.6458 Remote Similarity NPC305182
0.6429 Remote Similarity NPC223249
0.641 Remote Similarity NPC127142
0.641 Remote Similarity NPC286498
0.6389 Remote Similarity NPC317739
0.6389 Remote Similarity NPC281943
0.6364 Remote Similarity NPC203105
0.6364 Remote Similarity NPC325102
0.6364 Remote Similarity NPC23508
0.6364 Remote Similarity NPC203531
0.6364 Remote Similarity NPC8187
0.6364 Remote Similarity NPC236579
0.6341 Remote Similarity NPC206924
0.6316 Remote Similarity NPC281883
0.6304 Remote Similarity NPC133771
0.6286 Remote Similarity NPC201132
0.6279 Remote Similarity NPC165533
0.625 Remote Similarity NPC168052
0.625 Remote Similarity NPC86545
0.625 Remote Similarity NPC196442
0.625 Remote Similarity NPC191084
0.625 Remote Similarity NPC250870
0.625 Remote Similarity NPC317203
0.625 Remote Similarity NPC301398
0.625 Remote Similarity NPC223374
0.6222 Remote Similarity NPC319680
0.6216 Remote Similarity NPC127696
0.619 Remote Similarity NPC201622
0.619 Remote Similarity NPC22903
0.619 Remote Similarity NPC54980
0.619 Remote Similarity NPC305660
0.6154 Remote Similarity NPC175342
0.6122 Remote Similarity NPC55678
0.6098 Remote Similarity NPC5505
0.6098 Remote Similarity NPC24967
0.6098 Remote Similarity NPC103612
0.6087 Remote Similarity NPC38891
0.6087 Remote Similarity NPC242655
0.6078 Remote Similarity NPC473784
0.6053 Remote Similarity NPC198126
0.6053 Remote Similarity NPC265882
0.6047 Remote Similarity NPC219536
0.6047 Remote Similarity NPC31551
0.6042 Remote Similarity NPC106872
0.6 Remote Similarity NPC287811
0.6 Remote Similarity NPC35155
0.6 Remote Similarity NPC314084
0.5957 Remote Similarity NPC308301
0.5957 Remote Similarity NPC172042
0.5952 Remote Similarity NPC109026
0.5952 Remote Similarity NPC128996
0.5952 Remote Similarity NPC317945
0.5946 Remote Similarity NPC159398
0.5926 Remote Similarity NPC293692
0.5909 Remote Similarity NPC28598
0.5909 Remote Similarity NPC12156
0.5909 Remote Similarity NPC161097
0.587 Remote Similarity NPC317128
0.5854 Remote Similarity NPC316685
0.5854 Remote Similarity NPC325165
0.5854 Remote Similarity NPC156630
0.5849 Remote Similarity NPC216382
0.5833 Remote Similarity NPC249754
0.5833 Remote Similarity NPC328497
0.5833 Remote Similarity NPC211250
0.5833 Remote Similarity NPC324004
0.5833 Remote Similarity NPC149209
0.5814 Remote Similarity NPC38930
0.5814 Remote Similarity NPC316546
0.575 Remote Similarity NPC18224
0.575 Remote Similarity NPC328710
0.575 Remote Similarity NPC125575
0.5714 Remote Similarity NPC30338
0.5714 Remote Similarity NPC131770
0.5714 Remote Similarity NPC155263
0.5714 Remote Similarity NPC8368
0.5714 Remote Similarity NPC164646
0.5714 Remote Similarity NPC200618
0.5682 Remote Similarity NPC222792
0.5682 Remote Similarity NPC316217
0.566 Remote Similarity NPC469937
0.566 Remote Similarity NPC320588
0.566 Remote Similarity NPC53463
0.566 Remote Similarity NPC23155
0.5652 Remote Similarity NPC289686
0.5636 Remote Similarity NPC61567
0.5625 Remote Similarity NPC30195
0.5625 Remote Similarity NPC12438
0.561 Remote Similarity NPC140229
0.561 Remote Similarity NPC227267
0.56 Remote Similarity NPC250919
0.56 Remote Similarity NPC163345
0.56 Remote Similarity NPC26253
0.56 Remote Similarity NPC304162

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321699 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
0.7273 Intermediate Similarity NPD8989 Approved
0.7143 Intermediate Similarity NPD62 Approved
0.6842 Remote Similarity NPD8857 Approved
0.6842 Remote Similarity NPD900 Approved
0.6818 Remote Similarity NPD2699 Approved
0.6486 Remote Similarity NPD8856 Phase 2
0.6383 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6316 Remote Similarity NPD9636 Phase 2
0.6061 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8615 Phase 2
0.6053 Remote Similarity NPD8618 Approved
0.5854 Remote Similarity NPD9447 Approved
0.5833 Remote Similarity NPD8972 Approved
0.5833 Remote Similarity NPD8973 Approved
0.5789 Remote Similarity NPD8617 Approved
0.5789 Remote Similarity NPD8619 Approved
0.5769 Remote Similarity NPD630 Approved
0.5769 Remote Similarity NPD631 Approved
0.5714 Remote Similarity NPD370 Phase 3
0.5714 Remote Similarity NPD2266 Phase 2
0.5714 Remote Similarity NPD5343 Approved
0.5676 Remote Similarity NPD106 Approved
0.5676 Remote Similarity NPD8990 Clinical (unspecified phase)
0.566 Remote Similarity NPD3728 Approved
0.566 Remote Similarity NPD3730 Approved

Structure

External Identifiers

PubChem CID   7921
ChEMBL   CHEMBL195593
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  -0.3434
MLogP:  1.79
XLogP:  0.679
# Rotatable Bonds:  1
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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