NPASS Natural Product

Natural Product: NPC1268

Natural Product ID:	NPC1268
Common Name:	1-Methylchrysophanol
IUPAC Name:	8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione
Synonyms:
Molecular Formula:	C16H12O4
Standard InCHIKey:	KVRUANCWPQJDMF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
Canonical SMILES:	COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO3206	Karwinskia parvifolia	Species	Rhamnaceae	Eukaryota	Fruits			PMID[25402632]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	3
Others	3

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	10000	nM	18955526
NPT2	Others	Unspecified		IC50	>	10000	nM	17845002
NPT2	Others	Unspecified		IC50	>	10000	nM	18955526
NPT2	Others	Unspecified		IC50	>	10000	nM	25240702
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	9300	nM	11473426
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	19596870

Showing 1 to 6 of 6 entries

Previous1Next

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 NPC1268 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	249
0.1-0.2	1302
0.2-0.3	2080
0.3-0.4	5334
0.4-0.5	7900
0.5-0.6	2449
0.6-0.7	5491
0.7-0.8	4783
0.8-0.85	1081
0.85-0.9	194
0.9-0.95	23
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8531	High Similarity	NPC477956
0.8531	High Similarity	NPC109232
0.8531	High Similarity	NPC181560
0.8533	High Similarity	NPC169990
0.8533	High Similarity	NPC93552

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC1268 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	991
0.2-0.3	1236
0.3-0.4	2283
0.4-0.5	2257
0.5-0.6	1325
0.6-0.7	567
0.7-0.8	189
0.8-0.85	24
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7056	Intermediate Similarity	NPD7700	Phase 2
0.7056	Intermediate Similarity	NPD7699	Phase 2
0.7059	Intermediate Similarity	NPD7054	Approved
0.7059	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7801	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	13412789
ChEMBL	CHEMBL454477
ZINC

Physicochemical Properties

Molecular Weight:	268.07
ALogP:	-0.3977
MLogP:	2.78
XLogP:	2.146
# Rotatable Bonds:	4
Polar Surface Area:	63.6
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	20

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs