NPASS Natural Product

Natural Product: NPC375356

Natural Product ID:	NPC375356
Common Name:	Anthrarufin
IUPAC Name:	1,5-dihydroxyanthracene-9,10-dione
Synonyms:	1,5-Dihydroxy-Anthraquinone; Anthrarufin
Molecular Formula:	C14H8O4
Standard InCHIKey:	JPICKYUTICNNNJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
Canonical SMILES:	Oc1cccc2c1C(=O)c1cccc(c1C2=O)O
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
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	Roots			PMID[11459643]

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Biological Activity

Activity Type	# Activity
GI50	51
IC50	1
Others	11

Activity Type	# Activity
Cell Line	55
Individual Protein	1
Organism	1
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	8289059
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	20933416
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	19349516
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	10514305
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	17420206
NPT2	Others	Unspecified		Inhibition	=	92.3	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	<	50	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	70.1	%	15974580
NPT2	Others	Unspecified		Inhibition	=	27.1	%	21377771
NPT2	Others	Unspecified		Activity	<	50	%	23634786

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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 NPC375356 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	243
0.1-0.2	1304
0.2-0.3	2277
0.3-0.4	6068
0.4-0.5	7367
0.5-0.6	4484
0.6-0.7	6156
0.7-0.8	2601
0.8-0.85	259
0.85-0.9	94
0.9-0.95	30
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC19896
0.8333	Intermediate Similarity	NPC176208
0.8333	Intermediate Similarity	NPC471906
0.8333	Intermediate Similarity	NPC254603
0.8333	Intermediate Similarity	NPC114183

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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 NPC375356 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	1011
0.2-0.3	1136
0.3-0.4	2485
0.4-0.5	2381
0.5-0.6	1269
0.6-0.7	502
0.7-0.8	90
0.8-0.85	8
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4628	Phase 3
0.6667	Remote Similarity	NPD7610	Discontinued
0.6686	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6213	Phase 3

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Structure

External Identifiers

PubChem CID	8328
ChEMBL	CHEMBL55761
ZINC

Physicochemical Properties

Molecular Weight:	240.04
ALogP:	-1.4482
MLogP:	2.56
XLogP:	1.304
# Rotatable Bonds:	2
Polar Surface Area:	74.6
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	18

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