NPASS Natural Product

Natural Product: NPC116775

Natural Product ID:	NPC116775
Common Name:	Kaempferol
IUPAC Name:	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Synonyms:	Kaempferol; Kempferol; Pelargidenolon; Populnetin; Rhamnolutein; Rhamnolutin; Robigenin; Swartziol; Trifolitin
Molecular Formula:	C15H10O6
Standard InCHIKey:	IYRMWMYZSQPJKC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Canonical SMILES:	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)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
NPO10006	Paraburkholderia caryophylli	Species	Burkholderiaceae	Bacteria	UNPD*
NPO10010	Evernia vulpina	Species	Parmeliaceae	Eukaryota	UNPD*
NPO10011	Myrsine capitellata	Species	Primulaceae	Eukaryota	UNPD*
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota	UNPD*
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	UNPD*
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	UNPD*
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	UNPD*
NPO10163	Oreoherzogia fallax	Species	Rhamnaceae	Eukaryota	UNPD*
NPO10191	Ormosia balansae	Species	Limoniidae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
AC50	6
EC50	9
ED50	2
GI50	2
IC50	114
Kd	2
Ki	15
MIC	4
Others	176
Potency	138

Activity Type	# Activity
Cell Line	52
Individual Protein	195
Organism	45
Others	168
Protein Complex	3
Protein Family	1
Protein-Protein Interaction	3
Subcellular	1

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity	IC25	=	22.6	nM	17166721
NPT1	Others	Radical scavenging activity	IC50	=	74.4	ug/ml	10650074
NPT1	Others	Radical scavenging activity	EC50	=	4.4	ug	12502312
NPT1	Others	Radical scavenging activity	Activity	=	86.5	%	15043425
NPT1	Others	Radical scavenging activity	IC50	=	89700	nM	14640528
NPT1	Others	Radical scavenging activity	ED50	<	0.1	nM	19596200
NPT1	Others	Radical scavenging activity	EC50	=	14.6	ug	21821414
NPT1	Others	Radical scavenging activity	IC50	=	2.51	ug/ml	10.1007/s00044-009-9265-x
NPT1	Others	Radical scavenging activity	Inhibition	=	93.5	%	10.1007/s00044-007-9060-5
NPT1	Others	Radical scavenging activity	IC50	=	14.78	ug/ml	10.1007/s00044-010-9391-5

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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 NPC116775 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	297
0.1-0.2	1340
0.2-0.3	3223
0.3-0.4	7848
0.4-0.5	4808
0.5-0.6	2688
0.6-0.7	4688
0.7-0.8	3217
0.8-0.85	1496
0.85-0.9	953
0.9-0.95	291
0.95-1	40

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Similarity Score	Similarity Level	Natural Product ID
0.913	High Similarity	NPC235239
0.913	High Similarity	NPC129853
0.913	High Similarity	NPC110228
0.913	High Similarity	NPC69769
0.913	High Similarity	NPC6407

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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 NPC116775 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	320
0.1-0.2	953
0.2-0.3	1553
0.3-0.4	2588
0.4-0.5	1925
0.5-0.6	1246
0.6-0.7	394
0.7-0.8	127
0.8-0.85	38
0.85-0.9	9
0.9-0.95	8
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6914	Remote Similarity	NPD5889	Approved
0.6914	Remote Similarity	NPD5890	Approved
0.6914	Remote Similarity	NPD8434	Phase 2
0.6918	Remote Similarity	NPD1876	Approved
0.6919	Remote Similarity	NPD7584	Approved

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Structure

CID116775 OpenBabel06191715472D 21 23 0 0 0 0 0 0 0 0999 V2000 -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 -1.5000 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 -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 0.0000 -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 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5280863
ChEMBL	CHEMBL150
ZINC

Physicochemical Properties

Molecular Weight:	286.05
ALogP:	-2.3409
MLogP:	2.45
XLogP:	1.915
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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