NPASS Natural Product

Natural Product: NPC474037

Natural Product ID:	NPC474037
Common Name:	Kaempferol Tetraacetate
IUPAC Name:	[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate
Synonyms:	Kaempferol Tetraacetate
Molecular Formula:	C23H18O10
Standard InCHIKey:	UXAYHERJWMTSFV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3
Canonical SMILES:	CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)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	Collection Location	Collection Time	Reference
NPO33118	Rhamnus	Genus	Rhamnaceae	Eukaryota				PMID[8350094]

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Biological Activity

Activity Type	# Activity
IC50	5
Others	9

Activity Type	# Activity
Cell Line	4
Organism	6
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1208	Organism	Leishmania braziliensis	Leishmania braziliensis	IC50	=	68560	nM	16562830
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	GI	=	3.6	%	24033101
NPT1596	Organism	Leishmania peruviana	Leishmania peruviana	IC50	=	53320	nM	19013063
NPT1597	Cell Line	J774.2		IC50	=	15560	nM	17970596
NPT2	Others	Unspecified		Activity	=	14.5	%	20335035
NPT2	Others	Unspecified		Activity	=	15.9	%	20335035
NPT2	Others	Unspecified		Activity	=	17.4	%	1517739
NPT2	Others	Unspecified		Activity	>	100	nM	19751974
NPT2229	Organism	Trypanosoma brucei gambiense	Trypanosoma brucei gambiense	GI	=	0	%	20159656
NPT2229	Organism	Trypanosoma brucei gambiense	Trypanosoma brucei gambiense	GI	=	13.7	%	22377672

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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 NPC474037 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	292
0.1-0.2	1295
0.2-0.3	3061
0.3-0.4	6926
0.4-0.5	6031
0.5-0.6	2887
0.6-0.7	4818
0.7-0.8	3618
0.8-0.85	1563
0.85-0.9	359
0.9-0.95	36
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8658	High Similarity	NPC189773
0.8658	High Similarity	NPC198615
0.8658	High Similarity	NPC474663
0.8662	High Similarity	NPC228661
0.8662	High Similarity	NPC254841

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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 NPC474037 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	943
0.2-0.3	1504
0.3-0.4	2569
0.4-0.5	2042
0.5-0.6	1210
0.6-0.7	403
0.7-0.8	125
0.8-0.85	33
0.85-0.9	13
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6887	Remote Similarity	NPD2614	Approved
0.6887	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD3146	Approved
0.6894	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5585	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC474037 OpenBabel07101719522D 33 35 0 0 0 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -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 -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 -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 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 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 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 24 2 0 0 0 0 11 29 1 0 0 0 0 12 25 2 0 0 0 0 12 30 1 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 27 2 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14130926
ChEMBL	CHEMBL458917
ZINC

Physicochemical Properties

Molecular Weight:	454.09
ALogP:	-1.1685
MLogP:	2.89
XLogP:	3.897
# Rotatable Bonds:	13
Polar Surface Area:	131.5
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	33

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