NPASS Natural Product

Natural Product: NPC258502

Natural Product ID:	NPC258502
Common Name:	1,2-Dihydroxy-3-Methyl-Anthraquinone
IUPAC Name:	1,2-dihydroxy-3-methylanthracene-9,10-dione
Synonyms:
Molecular Formula:	C15H10O4
Standard InCHIKey:	QPAGCTACMMYJIO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3
Canonical SMILES:	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)C)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
NPO19092	Morindae officinalis radix	NA	NA	NA				TCMSP*
NPO30972	Morinda officinalis	Species	Rubiaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Organism	7
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	5	%	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	6	%	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	1	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	3	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	4	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	5	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	6	day	15828820
NPT2	Others	Unspecified		Mortality	=	3	%	15828820

Showing 1 to 8 of 8 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 NPC258502 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	257
0.1-0.2	1358
0.2-0.3	2440
0.3-0.4	6384
0.4-0.5	7001
0.5-0.6	3979
0.6-0.7	5500
0.7-0.8	3566
0.8-0.85	261
0.85-0.9	127
0.9-0.95	13
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8355	Intermediate Similarity	NPC84571
0.8356	Intermediate Similarity	NPC52692
0.8356	Intermediate Similarity	NPC58373
0.8357	Intermediate Similarity	NPC223836
0.8357	Intermediate Similarity	NPC324929

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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 NPC258502 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	297
0.1-0.2	1015
0.2-0.3	1299
0.3-0.4	2743
0.4-0.5	2184
0.5-0.6	1131
0.6-0.7	406
0.7-0.8	74
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6613	Remote Similarity	NPD8320	Phase 1
0.6622	Remote Similarity	NPD3094	Phase 2
0.6627	Remote Similarity	NPD5710	Approved
0.6627	Remote Similarity	NPD5711	Approved
0.6629	Remote Similarity	NPD3534	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	429241
ChEMBL	CHEMBL190512
ZINC

Physicochemical Properties

Molecular Weight:	254.06
ALogP:	-0.8062
MLogP:	2.67
XLogP:	2.267
# Rotatable Bonds:	3
Polar Surface Area:	74.6
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	19

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