NPASS Natural Product

Natural Product: NPC203063

Natural Product ID:	NPC203063
Common Name:	1,2,3-Trihydroxy-Anthraquinone
IUPAC Name:	1,2,3-trihydroxyanthracene-9,10-dione
Synonyms:	1,2,3-Trihydroxy-Anthraquinone
Molecular Formula:	C14H8O5
Standard InCHIKey:	AHKDJQYHVWSRLT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
Canonical SMILES:	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)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	Reference
NPO10807	Melanothamnus somalensis	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO10967	Parmelia gigas	Species	Parmeliaceae	Eukaryota	UNPD*
NPO11305	Garcinia cantleyana	Species	Clusiaceae	Eukaryota	UNPD*
NPO11827	Zerynthia polyxena	Species	Papilionidae	Eukaryota	UNPD*
NPO12611	Lonicera korolkowii	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO18675	Pteris aquilina	Species	Pteridaceae	Eukaryota	UNPD*
NPO2035	Daphne aurantiaca	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO23622	Pseudomonas putida	Species	Pseudomonadaceae	Bacteria	UNPD*
NPO2644	Portulaca pilosa	Species	Portulacaceae	Eukaryota	UNPD*
NPO26587	Croton steenkampianus	Species	Euphorbiaceae	Eukaryota	UNPD*

Showing 1 to 10 of 14 entries

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Biological Activity

Activity Type	# Activity
Ki	4
Others	7

Activity Type	# Activity
Individual Protein	4
Organism	6
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	=	2	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	4	day	15828820
NPT138	Organism	Brugia malayi	Brugia malayi	Mortality	=	5	day	15828820
NPT2	Others	Unspecified		Mortality	=	3	%	15828820
NPT57	Individual Protein	Induced myeloid leukemia cell differentiation protein Mcl-1	Homo sapiens	Ki	=	270	nM	23167494
NPT57	Individual Protein	Induced myeloid leukemia cell differentiation protein Mcl-1	Homo sapiens	Ki	=	1211	nM	24095762
NPT980	Individual Protein	Apoptosis regulator Bcl-2	Homo sapiens	Ki	=	583	nM	23167494
NPT980	Individual Protein	Apoptosis regulator Bcl-2	Homo sapiens	Ki	=	1325	nM	24095762

Showing 1 to 9 of 9 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 NPC203063 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	323
0.1-0.2	1390
0.2-0.3	2651
0.3-0.4	6668
0.4-0.5	6576
0.5-0.6	3049
0.6-0.7	4887
0.7-0.8	4406
0.8-0.85	787
0.85-0.9	113
0.9-0.95	37
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8429	Intermediate Similarity	NPC17843
0.8431	Intermediate Similarity	NPC136674
0.8435	Intermediate Similarity	NPC70136
0.844	Intermediate Similarity	NPC288089
0.844	Intermediate Similarity	NPC50924

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 NPC203063 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	352
0.1-0.2	996
0.2-0.3	1468
0.3-0.4	2874
0.4-0.5	2018
0.5-0.6	986
0.6-0.7	355
0.7-0.8	92
0.8-0.85	15
0.85-0.9	3
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6649	Remote Similarity	NPD7698	Approved
0.6667	Remote Similarity	NPD4625	Phase 3
0.6667	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1283	Approved
0.6667	Remote Similarity	NPD5028	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	11768
ChEMBL	CHEMBL192032
ZINC

Physicochemical Properties

Molecular Weight:	256.04
ALogP:	-1.9085
MLogP:	2.45
XLogP:	1.621
# Rotatable Bonds:	3
Polar Surface Area:	94.83
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	19

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