NPASS Natural Product

Natural Product: NPC142956

Natural Product ID:	NPC142956
Common Name:	1-Hydroxy-2-Methyl-Anthraquinone
IUPAC Name:	1-hydroxy-2-methylanthracene-9,10-dione
Synonyms:
Molecular Formula:	C15H10O3
Standard InCHIKey:	CZODYZFOLUNSFR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
Canonical SMILES:	O=C1c2ccccc2C(=O)c2c1ccc(c2O)C
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	Reference
NPO11242	Gynochthodes parvifolia	Species	Rubiaceae	Eukaryota		TCMID*
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	Root	PMID[21973054]
NPO19092	Morindae officinalis radix	NA	NA	NA		TCMSP*
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota		TCMSP*
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota		TM-MC*
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota		TCM_Taiwan*
NPO27363	Gynochthodes officinalis	Species	Rubiaceae	Eukaryota		TCMID*
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota		PMID[8176404]
NPO28542	Streptocarpus dunnii	Species	Gesneriaceae	Eukaryota		PMID[21174407]
NPO3011	Rubia wallichiana	Species	Rubiaceae	Eukaryota		TCMID*

Showing 1 to 10 of 13 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Individual Protein	2
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	88.7	%	8176404
NPT2	Others	Unspecified		Activity	=	81.6	%	8176404
NPT2	Others	Unspecified		Activity	=	85.7	%	8176404
NPT2	Others	Unspecified		Activity	=	82.3	%	8176404
NPT278	Individual Protein	Cathepsin G	Homo sapiens	IC50	>	60000	nM	1578486
NPT279	Individual Protein	Leukocyte elastase	Homo sapiens	IC50	=	11000	nM	1578486

Showing 1 to 6 of 6 entries

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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 NPC142956 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	221
0.1-0.2	1295
0.2-0.3	2266
0.3-0.4	6119
0.4-0.5	7521
0.5-0.6	4929
0.6-0.7	5910
0.7-0.8	2270
0.8-0.85	222
0.85-0.9	95
0.9-0.95	36
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8273	Intermediate Similarity	NPC10764
0.8284	Intermediate Similarity	NPC281513
0.8284	Intermediate Similarity	NPC22222
0.8286	Intermediate Similarity	NPC314437
0.8286	Intermediate Similarity	NPC147250

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 NPC142956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	1024
0.2-0.3	1109
0.3-0.4	2485
0.4-0.5	2451
0.5-0.6	1242
0.6-0.7	489
0.7-0.8	84
0.8-0.85	9
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6623	Remote Similarity	NPD4628	Phase 3
0.6639	Remote Similarity	NPD7631	Approved
0.6641	Remote Similarity	NPD1792	Phase 2
0.6646	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5031	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	160817
ChEMBL	CHEMBL42302
ZINC

Physicochemical Properties

Molecular Weight:	238.06
ALogP:	-0.3459
MLogP:	2.78
XLogP:	2.801
# Rotatable Bonds:	2
Polar Surface Area:	54.37
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	18

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