NPASS Natural Product

Natural Product: NPC470019

Natural Product ID:	NPC470019
Common Name:	n.a.
IUPAC Name:
Synonyms:	5-Methoxy-2,3-dihydro-1-azabenzanthrone
Molecular Formula:	C17H13NO2
Standard InCHIKey:	SMSXFIWLWPHHRL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H13NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-5,8-9H,6-7H2,1H3
Canonical SMILES:	COc1cc2CCN=C3c2c(c1)C(=O)c1c3cccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21789	Sciadotenia toxifera	Species	Menispermaceae	Eukaryota				PMID[20961068]

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Biological Activity

Activity Type	# Activity
IC50	14
Others	5

Activity Type	# Activity
Cell Line	8
Individual Protein	2
Organism	1
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1505	Cell Line	J82	Homo sapiens	IC50	>	2090	nM	17582775
NPT1505	Cell Line	J82	Homo sapiens	IC50	=	3000	nM	19075048
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	=	18200	nM	23819871
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	>	2090	nM	1593278
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	81300	nM	16124779
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	85200	nM	15165148
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	6800	nM	22260257
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	2090	nM	7853002
NPT2	Others	Unspecified		Ratio IC50	=	4.7		22260257
NPT2	Others	Unspecified		IC50	>	2090	nM	17582775

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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 NPC470019 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	205
0.1-0.2	1191
0.2-0.3	2844
0.3-0.4	8455
0.4-0.5	3625
0.5-0.6	7684
0.6-0.7	6638
0.7-0.8	237
0.8-0.85	8
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7037	Intermediate Similarity	NPC193703
0.7037	Intermediate Similarity	NPC471451
0.7039	Intermediate Similarity	NPC470841
0.7042	Intermediate Similarity	NPC54626
0.7048	Intermediate Similarity	NPC78505

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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 NPC470019 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	783
0.2-0.3	800
0.3-0.4	1650
0.4-0.5	2641
0.5-0.6	2105
0.6-0.7	960
0.7-0.8	58
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6649	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.665	Remote Similarity	NPD4356	Discontinued
0.6667	Remote Similarity	NPD6720	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3025	Approved

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Structure

External Identifiers

PubChem CID	14364356
ChEMBL	CHEMBL1651054
ZINC

Physicochemical Properties

Molecular Weight:	263.09
ALogP:	-0.3782
MLogP:	3
XLogP:	3.253
# Rotatable Bonds:	2
Polar Surface Area:	38.66
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	20

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