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	Gossypin
	Molecular Formula	C21H20O13
	IUPAC Name*	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
	SMILES	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
	InChI	InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
	InChIKey	SJRXVLUZMMDCNG-KKPQBLLMSA-N
	Synonyms	Gossypin; 652-78-8; Gossypetin-8-glucoside; NSC 656276; BRN 0071526; Gossypetin 8-O-glucoside; A3Q367XWX9; CHEBI:5525; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside; Gossypetin 8-glucoside; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-(.beta.-D-glucopyranosyloxy)-3,5,7-trihydroxy-; UNII-A3Q367XWX9; Gossypin (4); MFCD00017429; ST057186; 2-(3,4-Dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-; 4-18-00-03589 (Beilstein Handbook Reference); CHEMBL402915; SCHEMBL1156121; Gossypin, >=90% (HPLC); DTXSID60215512; BDBM153264; ZINC4098515; AKOS024282592; HY-125911; CS-0102990; C10051; 3,3',4',5,7,8-Hexahydroxyflavone-8-glucoside; A1-00786; BRD-K05485208-001-01-1; Q27106791; 3,3',4',5,7,8-HEXAHYDROXYFLAVONE 8-GLUCOSIDE; 2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-8-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranoside; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
	CAS	652-78-8
	PubChem CID	5281621
	ChEMBL ID	CHEMBL402915

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: Flavonoid glycosides Direct Parent: Flavonoid-8-O-glycosides	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:	480.4	ALogp:	0.0
HBD:	9	HBA:	13
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	227.0	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.218

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.403	MDCK Permeability:	0.00000783
Pgp-inhibitor:	0.034	Pgp-substrate:	0.194
Human Intestinal Absorption (HIA):	0.573	20% Bioavailability (F20%):	0.027
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	90.19%
Volume Distribution (VD):	0.759	Fu:	15.69%

ADMET: Metabolism

CYP1A2-inhibitor:	0.158	CYP1A2-substrate:	0.038
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.042
CYP2C9-inhibitor:	0.057	CYP2C9-substrate:	0.104
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.132
CYP3A4-inhibitor:	0.045	CYP3A4-substrate:	0.006

ADMET: Excretion

Clearance (CL):

4.821

Half-life (T1/2):

0.932

ADMET: Toxicity

hERG Blockers:	0.229	Human Hepatotoxicity (H-HT):	0.245
Drug-inuced Liver Injury (DILI):	0.989	AMES Toxicity:	0.868
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.887	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.791
Respiratory Toxicity:	0.021

*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
ENC004734		0.717			D0K8KX		0.490
ENC001575		0.627			D06BQU		0.374
ENC001546		0.548			D0TC7C		0.369
ENC002201		0.516			D04AIT		0.364
ENC001532		0.513			D0I9HF		0.346
ENC004475		0.508			D0AZ8C		0.310
ENC001529		0.490			D09LBS		0.310
ENC004476		0.431			D0Z2LG		0.310
ENC004797		0.422			D08DFX		0.297
ENC002582		0.417			D01TNW		0.288

*Note: the compound similarity was calculated by RDKIT.