Natural Product: NPC99700

Natural Product ID:  NPC99700
Common Name:   Oxan-2-One
IUPAC Name:   oxan-2-one
Synonyms:   Delta-Valerolactotie
Molecular Formula:   C5H8O2
Standard InCHIKey:  OZJPLYNZGCXSJM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
Canonical SMILES:  O=C1CCCCO1
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
NPO23815 Isolona campanulata Species Annonaceae Eukaryota UNPD*
NPO4982 Notholirion bulbuliferum Species Liliaceae Eukaryota UNPD*
NPO7657 Plectranthus ornatus Species Lamiaceae Eukaryota UNPD*
NPO8424 Juniperus foetidissima Species Cupressaceae Eukaryota UNPD*
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota UNPD*
NPO24555 Coleogyne ramosissima Species Rosaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1652 Individual Protein Serum paraoxonase/arylesterase 1 Homo sapiens Activity = 67.1 umol/min/mg 18572410
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 9600 nM 22137345
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki > 100000 nM 22137345
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 3660 nM 22137345
NPT2 Others Unspecified Potency 54941 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 NPC99700 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
0.8182 Intermediate Similarity NPC286695
0.7879 Intermediate Similarity NPC12904
0.7742 Intermediate Similarity NPC143211
0.7742 Intermediate Similarity NPC248233
0.7714 Intermediate Similarity NPC289344
0.75 Intermediate Similarity NPC321699
0.75 Intermediate Similarity NPC80396
0.75 Intermediate Similarity NPC154642
0.7429 Intermediate Similarity NPC154396
0.7419 Intermediate Similarity NPC166804
0.7143 Intermediate Similarity NPC133771
0.7143 Intermediate Similarity NPC322892
0.7097 Intermediate Similarity NPC3693
0.7097 Intermediate Similarity NPC41485
0.7097 Intermediate Similarity NPC28246
0.7097 Intermediate Similarity NPC32280
0.7059 Intermediate Similarity NPC21374
0.7027 Intermediate Similarity NPC80641
0.6977 Remote Similarity NPC326957
0.697 Remote Similarity NPC234005
0.6944 Remote Similarity NPC57499
0.6923 Remote Similarity NPC81263
0.6923 Remote Similarity NPC80234
0.6923 Remote Similarity NPC94368
0.6923 Remote Similarity NPC223249
0.6857 Remote Similarity NPC40965
0.6842 Remote Similarity NPC206924
0.6842 Remote Similarity NPC14608
0.6774 Remote Similarity NPC110107
0.6765 Remote Similarity NPC174368
0.6757 Remote Similarity NPC317203
0.6757 Remote Similarity NPC155872
0.675 Remote Similarity NPC165533
0.675 Remote Similarity NPC149299
0.675 Remote Similarity NPC250028
0.675 Remote Similarity NPC256163
0.675 Remote Similarity NPC40597
0.6667 Remote Similarity NPC168714
0.6667 Remote Similarity NPC41007
0.6667 Remote Similarity NPC108238
0.6667 Remote Similarity NPC125575
0.6667 Remote Similarity NPC178643
0.6667 Remote Similarity NPC35371
0.6585 Remote Similarity NPC53541
0.6486 Remote Similarity NPC286498
0.6471 Remote Similarity NPC317739
0.6471 Remote Similarity NPC281943
0.6452 Remote Similarity NPC8187
0.6452 Remote Similarity NPC23508
0.6452 Remote Similarity NPC203105
0.6429 Remote Similarity NPC203531
0.6429 Remote Similarity NPC176500
0.6429 Remote Similarity NPC236579
0.6364 Remote Similarity NPC127134
0.6364 Remote Similarity NPC201132
0.6316 Remote Similarity NPC196442
0.6316 Remote Similarity NPC223374
0.6316 Remote Similarity NPC86545
0.6316 Remote Similarity NPC301398
0.6286 Remote Similarity NPC180423
0.6286 Remote Similarity NPC248139
0.6286 Remote Similarity NPC127696
0.625 Remote Similarity NPC305660
0.625 Remote Similarity NPC22903
0.625 Remote Similarity NPC54980
0.625 Remote Similarity NPC201622
0.6216 Remote Similarity NPC175342
0.6216 Remote Similarity NPC328710
0.6216 Remote Similarity NPC18224
0.6216 Remote Similarity NPC217218
0.6176 Remote Similarity NPC283626
0.6136 Remote Similarity NPC273545
0.6136 Remote Similarity NPC287231
0.6136 Remote Similarity NPC47363
0.6111 Remote Similarity NPC5934
0.6111 Remote Similarity NPC198126
0.6111 Remote Similarity NPC265882
0.6111 Remote Similarity NPC302611
0.6098 Remote Similarity NPC31551
0.6098 Remote Similarity NPC219536
0.6053 Remote Similarity NPC127142
0.6053 Remote Similarity NPC7814
0.6 Remote Similarity NPC128996
0.6 Remote Similarity NPC308301
0.6 Remote Similarity NPC172042
0.6 Remote Similarity NPC63182
0.6 Remote Similarity NPC105329
0.6 Remote Similarity NPC145045
0.6 Remote Similarity NPC88135
0.6 Remote Similarity NPC282440
0.6 Remote Similarity NPC159398
0.6 Remote Similarity NPC52700
0.5957 Remote Similarity NPC46254
0.5952 Remote Similarity NPC161097
0.5952 Remote Similarity NPC28598
0.5952 Remote Similarity NPC12156
0.5897 Remote Similarity NPC156630
0.5882 Remote Similarity NPC211250
0.5882 Remote Similarity NPC149209
0.587 Remote Similarity NPC249754
0.5854 Remote Similarity NPC325454
0.5854 Remote Similarity NPC316546
0.5778 Remote Similarity NPC38891
0.5778 Remote Similarity NPC242655
0.5758 Remote Similarity NPC164646
0.5758 Remote Similarity NPC8368
0.575 Remote Similarity NPC155263
0.575 Remote Similarity NPC134782
0.5682 Remote Similarity NPC325102
0.566 Remote Similarity NPC220922
0.5652 Remote Similarity NPC12438
0.5652 Remote Similarity NPC30195
0.5641 Remote Similarity NPC140229
0.5625 Remote Similarity NPC163345
0.5625 Remote Similarity NPC250919
0.5625 Remote Similarity NPC26253
0.561 Remote Similarity NPC158179
0.561 Remote Similarity NPC109026
0.561 Remote Similarity NPC252843

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC99700 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
0.6486 Remote Similarity NPD900 Approved
0.6364 Remote Similarity NPD8989 Approved
0.6286 Remote Similarity NPD62 Approved
0.6136 Remote Similarity NPD2699 Approved
0.6129 Remote Similarity NPD8615 Phase 2
0.6129 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8618 Approved
0.6111 Remote Similarity NPD8856 Phase 2
0.6053 Remote Similarity NPD8857 Approved
0.5897 Remote Similarity NPD9447 Approved
0.5833 Remote Similarity NPD9212 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8617 Approved
0.5833 Remote Similarity NPD8619 Approved
0.5745 Remote Similarity NPD5343 Approved
0.5745 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5745 Remote Similarity NPD2266 Phase 2
0.5714 Remote Similarity NPD8990 Clinical (unspecified phase)
0.566 Remote Similarity NPD8959 Approved
0.561 Remote Similarity NPD9449 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10953
ChEMBL   CHEMBL452383
ZINC  

Physicochemical Properties

Molecular Weight:  100.05
ALogP:  -0.6207
MLogP:  1.79
XLogP:  0.577
# Rotatable Bonds:  0
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs