Natural Product: NPC80447

Natural Product ID:  NPC80447
Common Name:   Oxymatrine
IUPAC Name:  
Synonyms:   Oxymatrine
Molecular Formula:   C15H24N2O2
Standard InCHIKey:  XVPBINOPNYFXID-LHDUFFHYSA-N
Standard InCHI:  InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1
Canonical SMILES:  O=C1CCC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3
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
NPO7715 Sophora tonkinensis Species Fabaceae Eukaryota Rhizomes Nanning, Guangxi Province, China 2012-DEC PMID[26132528]
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TM-MC*
NPO7715 Sophora tonkinensis Species Fabaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 39.7 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 35.3 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 17.1 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 15.8 % 16364643
NPT65 Cell Line HepG2 Homo sapiens Activity >= 25 % 16364643
NPT963 Organism Hepatitis B virus Hepatitis B virus EC50 = 31 ug/ml 20176893
NPT963 Organism Hepatitis B virus Hepatitis B virus Inhibition = 43 % 20176893
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 60 % 20176893
NPT963 Organism Hepatitis B virus Hepatitis B virus Inhibition = 62 % 20176893
NPT2 Others Unspecified Inhibition = 50 % 20176893
NPT2 Others Unspecified Activity = 50 % 20176893
NPT2 Others Unspecified Ratio CC50/IC50 = 100 20176893
NPT963 Organism Hepatitis B virus Hepatitis B virus Inhibition = 75 % 20176893
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 54 % 20176893
NPT2 Others Unspecified Inhibition = 55 % 21218816
NPT2 Others Unspecified Inhibition = 52 % 21757347
NPT963 Organism Hepatitis B virus Hepatitis B virus Activity = 56 % 21757347
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 1852.6 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2818.4 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 5011.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21117.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 0.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10583.9 nM PubChem BioAssay data set
NPT1453 Organism Influenza A virus (A/PR/8/34(H1N1)) Influenza A virus (A/Puerto Rico/8/1934(H1N1)) EC50 > 80000 nM 25147619
NPT616 Cell Line MDCK Canis lupus familiaris CC50 > 80000 nM 25147619

  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 NPC80447 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
0.9275 High Similarity NPC206241
0.9275 High Similarity NPC68043
0.9275 High Similarity NPC180401
0.9275 High Similarity NPC266383
0.9275 High Similarity NPC290231
0.9275 High Similarity NPC271803
0.9275 High Similarity NPC48448
0.8025 Intermediate Similarity NPC124359
0.7647 Intermediate Similarity NPC168017
0.7471 Intermediate Similarity NPC178632
0.7108 Intermediate Similarity NPC268580
0.6957 Remote Similarity NPC243635
0.6957 Remote Similarity NPC151004
0.6957 Remote Similarity NPC228980
0.6897 Remote Similarity NPC207048
0.6667 Remote Similarity NPC308050
0.6477 Remote Similarity NPC255430
0.6322 Remote Similarity NPC120699
0.6322 Remote Similarity NPC127430
0.6064 Remote Similarity NPC237535
0.5978 Remote Similarity NPC143344
0.5978 Remote Similarity NPC78058
0.5978 Remote Similarity NPC234822
0.5978 Remote Similarity NPC61321
0.5978 Remote Similarity NPC135639
0.589 Remote Similarity NPC248956
0.5806 Remote Similarity NPC57163
0.5806 Remote Similarity NPC116881
0.5765 Remote Similarity NPC255050
0.5765 Remote Similarity NPC127553
0.5714 Remote Similarity NPC145707
0.5667 Remote Similarity NPC39308
0.566 Remote Similarity NPC472856

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC80447 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
0.6957 Remote Similarity NPD1822 Approved
0.6957 Remote Similarity NPD1823 Approved
0.6957 Remote Similarity NPD1821 Approved
0.6322 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6196 Remote Similarity NPD3176 Clinical (unspecified phase)
0.5938 Remote Similarity NPD6934 Discontinued
0.5714 Remote Similarity NPD3155 Clinical (unspecified phase)
0.5658 Remote Similarity NPD3727 Discontinued
0.5641 Remote Similarity NPD605 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   114850
ChEMBL   CHEMBL458337
ZINC  

Physicochemical Properties

Molecular Weight:  264.18
ALogP:  
MLogP:  2.67
XLogP:  
# Rotatable Bonds:  0
Polar Surface Area:  37.38
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  19

Download Data

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