NPASS Natural Product

Natural Product: NPC207824

Natural Product ID:	NPC207824
Common Name:	Norarmepavine
IUPAC Name:	4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
Synonyms:	Norarmepavine
Molecular Formula:	C18H21NO3
Standard InCHIKey:	NKBBUUNAVOMVER-INIZCTEOSA-N
Standard InCHI:	InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1
Canonical SMILES:	COc1cc2[C@@H](NCCc2cc1OC)Cc1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	HerDing*
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	TCMID*
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	TCMID*
NPO12323	Bos taurus	Species	Bovidae	Eukaryota	HerDing*
NPO12323	Bos taurus	Species	Bovidae	Eukaryota	TCMID*
NPO13443	Doris montereyensis	Species	Dorididae	Eukaryota	UNPD*
NPO1477	Egregia menziesii	Species	Lessoniaceae	Eukaryota	UNPD*
NPO15859	Passiflora quadrangularis	Species	Passifloraceae	Eukaryota	TCMID*
NPO15859	Passiflora quadrangularis	Species	Passifloraceae	Eukaryota	HerDing*
NPO17393	Bubalus bubalis	Species	Bovidae	Eukaryota	TCMID*

Showing 1 to 10 of 38 entries

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	2
Others	9
Potency	21

Activity Type	# Activity
Individual Protein	15
Others	15
Tissue	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		16360.1	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		4.6	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT1073	Individual Protein	Dopamine transporter	Rattus norvegicus	IC50	=	37000	nM	8676127
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		112201.8	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT177	Tissue	Aorta	Rattus norvegicus	Activity	=	71.2	%	8778245
NPT177	Tissue	Aorta	Rattus norvegicus	Activity	=	121.9	%	8778245
NPT177	Tissue	Aorta	Rattus norvegicus	Activity	=	105.7	%	8778245

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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 NPC207824 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	166
0.1-0.2	1095
0.2-0.3	4325
0.3-0.4	8439
0.4-0.5	3428
0.5-0.6	9010
0.6-0.7	3594
0.7-0.8	552
0.8-0.85	159
0.85-0.9	65
0.9-0.95	50
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.828	Intermediate Similarity	NPC476572
0.8282	Intermediate Similarity	NPC232386
0.8282	Intermediate Similarity	NPC152680
0.8282	Intermediate Similarity	NPC190783
0.8284	Intermediate Similarity	NPC11296

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC207824 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	626
0.2-0.3	927
0.3-0.4	1438
0.4-0.5	2644
0.5-0.6	2099
0.6-0.7	922
0.7-0.8	325
0.8-0.85	30
0.85-0.9	7
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7314	Intermediate Similarity	NPD7281	Phase 3
0.7314	Intermediate Similarity	NPD7280	Phase 3
0.732	Intermediate Similarity	NPD2238	Phase 2
0.7322	Intermediate Similarity	NPD6612	Phase 2
0.7324	Intermediate Similarity	NPD593	Approved

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Structure

CID207824 OpenBabel06191716002D 22 24 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 1 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6999736
ChEMBL	CHEMBL453038
ZINC

Physicochemical Properties

Molecular Weight:	299.15
ALogP:	-0.7051
MLogP:	3
XLogP:	2.755
# Rotatable Bonds:	7
Polar Surface Area:	50.72
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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