EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Kaempferol
	Molecular Formula	C15H10O6
	IUPAC Name*	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
	SMILES	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
	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
	InChIKey	IYRMWMYZSQPJKC-UHFFFAOYSA-N
	Synonyms	kaempferol; 520-18-3; Robigenin; Kaempherol; Kempferol; Populnetin; Rhamnolutein; Trifolitin; Swartziol; 3,4',5,7-Tetrahydroxyflavone; Pelargidenolon; Rhamnolutin; Indigo Yellow; Kampherol; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; Campherol; Kampferol; Nimbecetin; Kaemferol; 5,7,4'-Trihydroxyflavonol; Pelargidenolon 1497; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one; C.I. 75640; 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-; CCRIS 41; Flavone, 3,4',5,7-tetrahydroxy-; Pelargidenon; Kampcetin; Kempferol;Robigenin; NSC 407289; NSC 656277; MFCD00016938; CHEMBL150; NSC-407289; NSC-656277; CHEBI:28499; 731P2LE49E; NSC656277; CAS-520-18-3; DSSTox_CID_768; DSSTox_RID_75781; DSSTox_GSID_20768; SMR000112585; EINECS 208-287-6; BRN 0304401; UNII-731P2LE49E; AI3-36096; 3,5,7,4'-Tetrahydroxyflavone; HSDB 7703; 4det; Kaempferol,(S); KAEMPFEROL [MI]; 5,4'-Trihydroxyflavonol; Prestwick0_001098; Prestwick1_001098; Prestwick2_001098; Prestwick3_001098; 3'-DEOXYQUERCETIN; KAEMPFEROL [HSDB]; KAEMPFEROL [IARC]; KAEMPFEROL [INCI]; 3,5,7-Tetrahydroxyflavone; 4',5,7-trihydroxyflavonol; KAEMPFEROL [USP-RS]; BIDD:PXR0073; Oprea1_650954; SCHEMBL18817; BSPBio_001176; 5-18-05-00251 (Beilstein Handbook Reference); MLS000697730; MLS001055391; MLS001074884; MLS006010737; BIDD:ER0134; SPBio_003058; Kaempferol, analytical standard; BDBM7462; BPBio1_001294; MEGxp0_001283; DTXSID7020768; Flavone,4',5,7-tetrahydroxy-; ACon1_001867; cid_5280863; GTPL11052; CHEBI: 28499; HMS1571K18; HMS2098K18; HMS2267I09; HMS3414C03; HMS3656M03; HMS3678C03; HMS3884B13; Kaempferol, >=97.0% (HPLC); TNP00039; ZINC3869768; Tox21_201165; Tox21_303363; AC-544; HSCI1_000027; LMPK12110003; NSC407289; s2314; AKOS015895240; Kaempferol, >=90% (HPLC), powder; CCG-202823; CS-1273; DB01852; GS-3570; NCGC00016480-01; NCGC00016480-02; NCGC00016480-03; NCGC00016480-04; NCGC00016480-05; NCGC00016480-06; NCGC00016480-07; NCGC00016480-08; NCGC00016480-09; NCGC00091036-01; NCGC00091036-02; NCGC00164322-01; NCGC00179275-01; NCGC00179275-02; NCGC00257464-01; NCGC00258717-01; BP-25390; CI 75640; HY-14590; Kaempferol 100 microg/mL in Acetonitrile; SY023424; AB00514046; FT-0614420; K0018; SW197199-2; 3,4',5,7-tetrahydroxy-Flavone (7CI,8CI); C05903; EN300-205764; H10428; S00111; Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI); KAEMPFEROL (CONSTITUENT OF GINKGO) [DSC]; 520K183; A828886; Q393336; SR-01000765646; Kaempferol, primary pharmaceutical reference standard; Q-100584; SR-01000765646-3; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one; BRD-K12807006-001-05-2; BRD-K12807006-001-10-2; Z57183373; 2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one??; A91A6666-86C8-4B33-B3EF-F74CD3CD7F47; 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #; 4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-hydroxyphenyl)-; Kaempferol, United States Pharmacopeia (USP) Reference Standard; 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI); 3,4',5,7-Tetrahydroxyflavone, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
	CAS	520-18-3
	PubChem CID	5280863
	ChEMBL ID	CHEMBL150

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: Flavones Direct Parent: Flavonols	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	286.24	ALogp:	1.9
HBD:	4	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.974	MDCK Permeability:	0.00000907
Pgp-inhibitor:	0.004	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.856
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	97.86%
Volume Distribution (VD):	0.522	Fu:	4.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.972	CYP1A2-substrate:	0.11
CYP2C19-inhibitor:	0.181	CYP2C19-substrate:	0.046
CYP2C9-inhibitor:	0.653	CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.722	CYP2D6-substrate:	0.283
CYP3A4-inhibitor:	0.697	CYP3A4-substrate:	0.08

ADMET: Excretion

Clearance (CL):

6.868

Half-life (T1/2):

0.905

ADMET: Toxicity

hERG Blockers:	0.07	Human Hepatotoxicity (H-HT):	0.098
Drug-inuced Liver Injury (DILI):	0.979	AMES Toxicity:	0.672
Rat Oral Acute Toxicity:	0.156	Maximum Recommended Daily Dose:	0.109
Skin Sensitization:	0.856	Carcinogencity:	0.097
Eye Corrosion:	0.009	Eye Irritation:	0.929
Respiratory Toxicity:	0.09

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001529		0.710			D0K8KX		0.710
ENC001533		0.676			D04AIT		0.568
ENC001550		0.676			D06GCK		0.351
ENC001534		0.568			D07MGA		0.337
ENC001573		0.566			D04XEG		0.337
ENC001771		0.519			D0R6BI		0.330
ENC002018		0.514			D06TJJ		0.327
ENC002024		0.514			D03UOT		0.311
ENC001574		0.507			D08LFZ		0.305
ENC002757		0.488			D0U3YB		0.297

*Note: the compound similarity was calculated by RDKIT.