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	2',6'-Dihydroxyacetophenone
	Molecular Formula	C8H8O3
	IUPAC Name*	1-(2,6-dihydroxyphenyl)ethanone
	SMILES	CC(=O)C1=C(C=CC=C1O)O
	InChI	InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
	InChIKey	YPTJKHVBDCRKNF-UHFFFAOYSA-N
	Synonyms	2',6'-Dihydroxyacetophenone; 699-83-2; 1-(2,6-Dihydroxyphenyl)ethanone; 2,6-Dihydroxyacetophenone; 2-Acetylresorcinol; Resorcinol, 2-acetyl-; Ethanone, 1-(2,6-dihydroxyphenyl)-; 1-(2,6-dihydroxyphenyl)ethan-1-one; 2,6-dihydroxy acetophenone; gamma-Resacetophenone; 1,3-Benzenediol, 2-acetyl-; .gamma.-Resacetophenone; Acetophenone, 2',6'-dihydroxy-; MFCD00002270; NSC 615; 2, 6-Dihydroxyacetophenone; Acetyl-2,6-dihydroxybenzene; 2',6'-dihydroxy-acetophenone; CHEMBL454739; 2-Acetyl-1,3-dihydroxybenzene; NSC-615; 88BO51G3Y2; 1-(2,6-dihydroxyphenyl)-ethanone; 1-(2,6-dihydroxy-phenyl)-ethanone; 1-[2,6-bis(oxidanyl)phenyl]ethanone; 1-(2,6-Dihydroxyphenyl)ethanone (2',6'-Dihydroxyacetophenone); UNII-88BO51G3Y2; EINECS 211-833-6; 2-Acetyl-Resorcinol; mono acetyl resorcinol; 2-ACETYL RESORCINOL; EC 211-833-6; Acetophenone,6'-dihydroxy-; 2-Acetyl-1,3-Benzenediol; dihydroxyacetophenone(2,6-); 2`,6`-Dihydroxyacetophenone; Ethanone,6-dihydroxyphenyl)-; BIDD:ER0607; SCHEMBL105807; 2',6'-dihydroxy acetophenone; NSC615; (2',6'-dihydroxy)acetophenone; 2'',6''-dihydroxyacetophenone; 2\',6\'-Dihydroxyacetophenone; laquo gammaRaquo -resacetophenone; YPTJKHVBDCRKNF-UHFFFAOYSA-; DTXSID00220185; CHEBI:173644; ZINC157768; ACT00503; AMY21894; HY-Y0106; 2',6'-Dihydroxyacetophenone, 97%; BDBM50249071; CK2557; STL195537; ACETOPHENONE, 2,6-DIHYDROXY-; AKOS000299253; CS-W019984; FS-2546; 1-(2,6-Dihydroxyphenyl)ethanone, 9CI; NCGC00166008-01; AC-10724; Acetophenone, 2',6'-dihydroxy- (8CI); SY001633; DB-020214; D1716; FT-0610665; Ethanone, 1-(2,6-dihydroxyphenyl)- (9CI); 99D832; D-3400; EN300-114470; A836723; AB-131/40185723; SODIUM CROMOGLICATE IMPURITY A [EP IMPURITY]; W-203531; Q27269919; Z1255485184; 2',6'-Dihydroxyacetophenone, matrix substance for MALDI-MS, >=99.5%; 2 inverted exclamation mark ,6 inverted exclamation mark -Dihydroxyacetophenone; 2',6'-Dihydroxyacetophenone, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure; 9EQ
	CAS	699-83-2
	PubChem CID	69687
	ChEMBL ID	CHEMBL454739

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Alkyl-phenylketones	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:	152.15	ALogp:	1.4
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.607	MDCK Permeability:	0.00001730
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.326
30% Bioavailability (F30%):	0.149

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.187	Plasma Protein Binding (PPB):	87.58%
Volume Distribution (VD):	0.775	Fu:	17.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.92	CYP1A2-substrate:	0.549
CYP2C19-inhibitor:	0.227	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.314	CYP2C9-substrate:	0.842
CYP2D6-inhibitor:	0.569	CYP2D6-substrate:	0.415
CYP3A4-inhibitor:	0.428	CYP3A4-substrate:	0.194

ADMET: Excretion

Clearance (CL):

10.327

Half-life (T1/2):

0.846

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.599	AMES Toxicity:	0.579
Rat Oral Acute Toxicity:	0.566	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.84	Carcinogencity:	0.667
Eye Corrosion:	0.912	Eye Irritation:	0.992
Respiratory Toxicity:	0.878

*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
ENC001513		0.641			D07HBX		0.400
ENC002350		0.610			D0V9EN		0.362
ENC002237		0.595			D0BA6T		0.360
ENC004796		0.568			D0U0OT		0.353
ENC000390		0.568			D0C4YC		0.349
ENC000404		0.559			D01WJL		0.349
ENC000060		0.514			D08HVR		0.347
ENC000344		0.487			D0P7JZ		0.340
ENC000021		0.457			D0I3RO		0.333
ENC002213		0.422			D0Y6KO		0.316

*Note: the compound similarity was calculated by RDKIT.