NPASS Natural Product

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

Activity Type	# Activity
IC50	2
Others	3

Activity Type	# Activity
Organism	2
Others	3

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).

range	Tanimoto Coefficient
0-0.1	48
0.1-0.2	961
0.2-0.3	13997
0.3-0.4	14086
0.4-0.5	1614
0.5-0.6	175
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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).

range	Tanimoto Coefficient
0-0.1	67
0.1-0.2	298
0.2-0.3	4027
0.3-0.4	4358
0.4-0.5	387
0.5-0.6	23
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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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