Natural Product: NPC133792

Natural Product ID:  NPC133792
Common Name:   1,2,3,4,4A,5,6,7,8,8A-Decahydronaphthalene
IUPAC Name:   1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
Synonyms:  
Molecular Formula:   C10H18
Standard InCHIKey:  NNBZCPXTIHJBJL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
Canonical SMILES:  C1CCC2C(C1)CCCC2
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
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TM-MC*
NPO10021 Nerium oleander Species Apocynaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 130 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 10000 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 16353.5 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 13115.4 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 103.2 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 63929.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 56977.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.3 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 NPC133792 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
0.9231 High Similarity NPC7777
0.8077 Intermediate Similarity NPC27501
0.8077 Intermediate Similarity NPC14312
0.6579 Remote Similarity NPC103290
0.6552 Remote Similarity NPC172053
0.641 Remote Similarity NPC193180
0.5897 Remote Similarity NPC227632
0.5897 Remote Similarity NPC62086
0.5897 Remote Similarity NPC78551
0.5854 Remote Similarity NPC192529
0.5814 Remote Similarity NPC14552
0.561 Remote Similarity NPC105246
0.561 Remote Similarity NPC190232
0.56 Remote Similarity NPC224874

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC133792 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
0.575 Remote Similarity NPD347 Approved
0.575 Remote Similarity NPD346 Approved
0.561 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7044
ChEMBL   CHEMBL1491920
ZINC  

Physicochemical Properties

Molecular Weight:  138.14
ALogP:  -0.7418
MLogP:  2.56
XLogP:  5.228
# Rotatable Bonds:  0
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  10

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs