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	Dihydrogeodin
	Molecular Formula	C17H14Cl2O7
	IUPAC Name*	methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
	SMILES	CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl
	InChI	InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3
	InChIKey	AXIPUIQLQUNOCF-UHFFFAOYSA-N
	Synonyms	Dihydrogeodin; Geodin, dihydro-; 2151-16-8; Methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate; 2B275P7EST; m-Anisic acid, 2-(3,5-dichloro-4-methyl-.gamma.-resorcyloyl)-5-hydroxy-, methyl ester; Benzoic acid, 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxy-, methyl ester; 2-(2,6-Dihydroxy-3,5-dichloro-4-methylbenzoyl)-3-methoxy-5-hydroxybenzoic acid methyl ester; 2-[2,6-dihydroxy-3,5-dichloro-4-methylbenzoyl]-3-methoxy-5-hydroxybenzoic acid methyl ester; UNII-2B275P7EST; CHEMBL2035565; DTXSID10346502; CHEBI:155891; BS-1564; Q27896640; m-Anisic acid, 2-(3,5-dichloro-4-methyl-gamma-resorcyloyl)-5-hydroxy-, methyl ester; methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate; Methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate #; 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid methyl ester
	CAS	2151-16-8
	PubChem CID	612831
	ChEMBL ID	CHEMBL2035565

*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:	401.2	ALogp:	4.2
HBD:	3	HBA:	7
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	2
Heavy Atoms:	26	QED Weighted:	0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.981	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.057	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.081	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	100.85%
Volume Distribution (VD):	0.278	Fu:	2.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.878	CYP1A2-substrate:	0.938
CYP2C19-inhibitor:	0.28	CYP2C19-substrate:	0.078
CYP2C9-inhibitor:	0.848	CYP2C9-substrate:	0.816
CYP2D6-inhibitor:	0.382	CYP2D6-substrate:	0.248
CYP3A4-inhibitor:	0.298	CYP3A4-substrate:	0.142

ADMET: Excretion

Clearance (CL):

11.257

Half-life (T1/2):

0.357

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.069
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.377	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.919
Respiratory Toxicity:	0.197

*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
ENC001415		0.651			D0WN0U		0.286
ENC000936		0.630			D06GCK		0.280
ENC002109		0.614			D0WY9N		0.268
ENC005978		0.570			D0ZX2G		0.268
ENC002468		0.570			D07MGA		0.265
ENC004226		0.558			D09ELP		0.252
ENC002470		0.554			D0QD1G		0.246
ENC002683		0.517			D0C1SF		0.243
ENC006012		0.517			D06TNL		0.242
ENC005979		0.500			D00WVW		0.236

*Note: the compound similarity was calculated by RDKIT.