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	Griseophenone B
	Molecular Formula	C16H15ClO6
	IUPAC Name*	(3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
	SMILES	CC1=CC(=CC(=C1C(=O)C2=C(C(=C(C=C2O)OC)Cl)O)OC)O
	InChI	InChI=1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3
	InChIKey	DSJPUSRRLBBBAS-UHFFFAOYSA-N
	Synonyms	Griseophenone B; MEGxm0_000311; CHEMBL4129112; CHEBI:81998; ZINC14647535; C18837; Q27155678; (3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone; NCGC00380874-01!(3-chloro-2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
	CAS	NA
	PubChem CID	23872096
	ChEMBL ID	CHEMBL4129112

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzophenones Direct Parent: Benzophenones	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:	338.74	ALogp:	3.7
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.069	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.011	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.06	20% Bioavailability (F20%):	0.047
30% Bioavailability (F30%):	0.076

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	100.14%
Volume Distribution (VD):	0.4	Fu:	2.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.933	CYP1A2-substrate:	0.942
CYP2C19-inhibitor:	0.304	CYP2C19-substrate:	0.087
CYP2C9-inhibitor:	0.726	CYP2C9-substrate:	0.859
CYP2D6-inhibitor:	0.379	CYP2D6-substrate:	0.606
CYP3A4-inhibitor:	0.528	CYP3A4-substrate:	0.208

ADMET: Excretion

Clearance (CL):

12.878

Half-life (T1/2):

0.64

ADMET: Toxicity

hERG Blockers:	0.043	Human Hepatotoxicity (H-HT):	0.068
Drug-inuced Liver Injury (DILI):	0.945	AMES Toxicity:	0.186
Rat Oral Acute Toxicity:	0.147	Maximum Recommended Daily Dose:	0.903
Skin Sensitization:	0.674	Carcinogencity:	0.117
Eye Corrosion:	0.004	Eye Irritation:	0.947
Respiratory Toxicity:	0.593

*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
ENC005938		0.786			D06GCK		0.368
ENC002461		0.690			D07MGA		0.326
ENC004226		0.628			D0C1SF		0.299
ENC002109		0.608			D0W7JZ		0.288
ENC002683		0.582			D0K8KX		0.274
ENC006012		0.582			D00WVW		0.272
ENC001395		0.554			D09DHY		0.270
ENC000936		0.543			D0AO5H		0.266
ENC002468		0.542			D04AIT		0.266
ENC005978		0.542			D06QKV		0.261

*Note: the compound similarity was calculated by RDKIT.