Natural Product: NPC312419

Natural Product ID:  NPC312419
Common Name:   Phenolbetain
IUPAC Name:   7,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-6-ol
Synonyms:   Phenolbetain
Molecular Formula:   C12H15NO3
Standard InCHIKey:  FBTVHOVKCOJXHO-UHFFFAOYSA-O
Standard InCHI:  InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(14)12(16-3)11(15-2)9(8)7-13/h6-7H,4-5H2,1-3H3/p+1
Canonical SMILES:  COC1=C(OC)C(=O)C=C2C1=C[N+](C)CC2
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
NPO20751 Hypserpa nitida Species Menispermaceae Eukaryota PMID[17723297]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified CC50 = 2181000 nM 25597012
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 > 4525000 nM PubChem BioAssay data set
NPT2 Others Unspecified Ratio CC50/IC50 < 1 19035792
NPT2 Others Unspecified Ratio CC50/IC50 < 1 14584959
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 2367000 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 NPC312419 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
0.6559 Remote Similarity NPC296589
0.6383 Remote Similarity NPC2640
0.6146 Remote Similarity NPC472161
0.6042 Remote Similarity NPC475614
0.6042 Remote Similarity NPC185928
0.6026 Remote Similarity NPC317796
0.602 Remote Similarity NPC116231
0.6019 Remote Similarity NPC472162
0.5949 Remote Similarity NPC25038
0.5904 Remote Similarity NPC68044
0.5897 Remote Similarity NPC474805
0.5882 Remote Similarity NPC112312
0.5833 Remote Similarity NPC9436
0.5823 Remote Similarity NPC129710
0.5816 Remote Similarity NPC476141
0.5814 Remote Similarity NPC469446
0.5802 Remote Similarity NPC200831
0.5802 Remote Similarity NPC299369
0.5802 Remote Similarity NPC224103
0.5714 Remote Similarity NPC220191
0.5703 Remote Similarity NPC274441
0.5659 Remote Similarity NPC209195
0.5659 Remote Similarity NPC13826
0.5657 Remote Similarity NPC469860
0.5657 Remote Similarity NPC130436
0.5657 Remote Similarity NPC469861
0.5641 Remote Similarity NPC22329
0.5632 Remote Similarity NPC78625
0.5619 Remote Similarity NPC474129

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC312419 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
0.6854 Remote Similarity NPD5115 Clinical (unspecified phase)
0.5802 Remote Similarity NPD8779 Phase 3

Structure

External Identifiers

PubChem CID   44433884
ChEMBL   CHEMBL238413
ZINC  

Physicochemical Properties

Molecular Weight:  222.11
ALogP:  -1.9509
MLogP:  2.34
XLogP:  0.389
# Rotatable Bonds:  5
Polar Surface Area:  39.97
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  16

Download Data

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Structure MOL file  
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Biological Activities  
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