NPASS Natural Product

Natural Product: NPC141934

Natural Product ID:	NPC141934
Common Name:	1-Hydroxy-8-Methoxyanthracene-9,10-Dione
IUPAC Name:	1-hydroxy-8-methoxyanthracene-9,10-dione
Synonyms:
Molecular Formula:	C15H10O4
Standard InCHIKey:	QWZMLZHLNDNLAD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O4/c1-19-11-7-3-5-9-13(11)15(18)12-8(14(9)17)4-2-6-10(12)16/h2-7,16H,1H3
Canonical SMILES:	COc1cccc2c1C(=O)c1c(C2=O)cccc1O
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
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	100000	nM	18248813

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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 NPC141934 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	241
0.1-0.2	1294
0.2-0.3	2099
0.3-0.4	5324
0.4-0.5	7846
0.5-0.6	2506
0.6-0.7	5544
0.7-0.8	4920
0.8-0.85	941
0.85-0.9	153
0.9-0.95	20
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8462	Intermediate Similarity	NPC103752
0.8462	Intermediate Similarity	NPC250755
0.8462	Intermediate Similarity	NPC55832
0.8462	Intermediate Similarity	NPC26051
0.8462	Intermediate Similarity	NPC268204

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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 NPC141934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	986
0.2-0.3	1251
0.3-0.4	2306
0.4-0.5	2230
0.5-0.6	1313
0.6-0.7	583
0.7-0.8	186
0.8-0.85	22
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7015	Intermediate Similarity	NPD9267	Approved
0.7015	Intermediate Similarity	NPD9263	Approved
0.7018	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6859	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	620286
ChEMBL	CHEMBL254888
ZINC

Physicochemical Properties

Molecular Weight:	254.06
ALogP:	-1.0397
MLogP:	2.67
XLogP:	1.823
# Rotatable Bonds:	3
Polar Surface Area:	63.6
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	19

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