NPASS Natural Product

Natural Product: NPC72452

Natural Product ID:	NPC72452
Common Name:	Tetramethylkaempferol
IUPAC Name:	3,5,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Synonyms:	Tetramethylkaempferol
Molecular Formula:	C19H18O6
Standard InCHIKey:	YZWIIEJLESXODL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3
Canonical SMILES:	COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1184	Colchicum filifolium	Species	Colchicaceae	Eukaryota	UNPD*
NPO11849	Cynoglossum macrostylum	Species	Boraginaceae	Eukaryota	UNPD*
NPO13008	Methanobrevibacter arboriphilus	Species	Methanobacteriaceae	Archaea	UNPD*
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	UNPD*
NPO16156	Mucuna holtonii	Species	Fabaceae	Eukaryota	UNPD*
NPO16298	Quercus marilandica	Species	Fagaceae	Eukaryota	UNPD*
NPO17337	Centaurea scoparia	Species	Asteraceae	Eukaryota	UNPD*
NPO19383	Lactarius mitissimus	Species	Russulaceae	Eukaryota	UNPD*
NPO19745	Esox lucius	Species	Esocidae	Eukaryota	UNPD*
NPO2030	Mimosa pigra	Species	Fabaceae	Eukaryota	UNPD*

Showing 1 to 10 of 69 entries

Previous1 2 3 4 5 6 7Next

Biological Activity

Activity Type	# Activity
Ki	2
Others	37

Activity Type	# Activity
Cell Line	37
Individual Protein	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	1070	nM	8576921
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Ki	=	3370	nM	8576921
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	28.2	%	21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	24.1	%	21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	19.1	%	21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Ratio	=	0.77		21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Ratio	=	1.23		21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Ratio	=	0.89		21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Ratio	=	3.14		21493073
NPT520	Cell Line	3T3-L1	Mus musculus	Ratio	=	1.89		21493073

Showing 1 to 10 of 38 entries

Previous1 2 3 4Next

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 NPC72452 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	294
0.1-0.2	1283
0.2-0.3	2933
0.3-0.4	7381
0.4-0.5	5595
0.5-0.6	2806
0.6-0.7	4900
0.7-0.8	3272
0.8-0.85	1445
0.85-0.9	852
0.9-0.95	114
0.95-1	14

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8897	High Similarity	NPC188646
0.8897	High Similarity	NPC20560
0.8897	High Similarity	NPC76376
0.8897	High Similarity	NPC175098
0.8904	High Similarity	NPC311579

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 NPC72452 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	962
0.2-0.3	1404
0.3-0.4	2559
0.4-0.5	2049
0.5-0.6	1212
0.6-0.7	483
0.7-0.8	127
0.8-0.85	35
0.85-0.9	13
0.9-0.95	3
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.689	Remote Similarity	NPD5353	Approved
0.6892	Remote Similarity	NPD3018	Phase 2
0.6894	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD7458	Discontinued
0.6903	Remote Similarity	NPD2897	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID72452 OpenBabel06191715412D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	631095
ChEMBL	CHEMBL356036
ZINC

Physicochemical Properties

Molecular Weight:	342.11
ALogP:	-1.0509
MLogP:	2.89
XLogP:	3.364
# Rotatable Bonds:	9
Polar Surface Area:	63.22
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	25

Download Data

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