Natural Product: NPC149602

Natural Product ID:  NPC149602
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C8H15NOS2
Standard InCHIKey:  XQZVZULJKVALRI-LBPRGKRZSA-N
Standard InCHI:  InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1
Canonical SMILES:  S=C=NCCCCCC[S@@](=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
NPO28646 Streptomyces argenteolus Species Streptomycetaceae Bacteria UNPD*
NPO21557 Woodsia manchuriensis Species Woodsiaceae Eukaryota UNPD*
NPO28195 Phlogacanthus tubiflorus Species Acanthaceae Eukaryota UNPD*
NPO17111 Myriactis humilis Species Asteraceae Eukaryota UNPD*
NPO28263 Anemone tomentosa Species Ranunculaceae Eukaryota UNPD*
NPO23326 Bohadschia vitiensis Species Holothuriidae Eukaryota UNPD*
NPO28608 Olea europaea Species Oleaceae Eukaryota UNPD*
NPO27829 Aplophyllum pedicellatum NA NA NA UNPD*
NPO13725 Kallstroemia pubescens Species Zygophyllaceae Eukaryota UNPD*
NPO15118 Paederia chinensis Species Rubiaceae Eukaryota UNPD*
NPO28422 Sabia japonica Species Sabiaceae Eukaryota UNPD*
NPO20714 Lobophytum schoedei Species Alcyoniidae Eukaryota UNPD*
NPO16314 Clematis terniflora Species Ranunculaceae Eukaryota UNPD*
NPO28141 Colpomenia sinuosa Species Scytosiphonaceae Eukaryota UNPD*
NPO19765 Melampyrum nemorosum Species Orobanchaceae Eukaryota UNPD*
NPO27905 Eritrichium sericeum Species Boraginaceae Eukaryota UNPD*
NPO28070 Chrysosplenium americanum Species Saxifragaceae Eukaryota UNPD*
NPO13645 Armoracia rusticana Species Brassicaceae Eukaryota UNPD*
NPO11079 Centaurea regia Species Asteraceae Eukaryota UNPD*
NPO28556 Streptomyces pentaticus Species Streptomycetaceae Bacteria UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT171 Cell Line MRC5 Homo sapiens GI = 20 % 25299679
NPT81 Cell Line A549 Homo sapiens GI = 50 % 25299679
NPT171 Cell Line MRC5 Homo sapiens IC50 = 17580 nM 25299679
NPT81 Cell Line A549 Homo sapiens IC50 = 7540 nM 25299679

  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 NPC149602 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
0.9444 High Similarity NPC140734
0.8889 High Similarity NPC171713
0.8889 High Similarity NPC105023
0.8889 High Similarity NPC266113
0.8889 High Similarity NPC292366
0.8421 Intermediate Similarity NPC180872
0.8421 Intermediate Similarity NPC235767
0.75 Intermediate Similarity NPC172064
0.6389 Remote Similarity NPC106203
0.6364 Remote Similarity NPC205586
0.5833 Remote Similarity NPC245814

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC149602 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
0.6 Remote Similarity NPD629 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3337756
ZINC  

Physicochemical Properties

Molecular Weight:  205.06
ALogP:  -1.5076
MLogP:  1.9
XLogP:  1.891
# Rotatable Bonds:  8
Polar Surface Area:  80.73
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  12

Download Data

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Structure MOL file  
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Biological Activities  
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