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	Syringic acid
	Molecular Formula	C9H10O5
	IUPAC Name*	4-hydroxy-3,5-dimethoxybenzoic acid
	SMILES	COC1=CC(=CC(=C1O)OC)C(=O)O
	InChI	InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
	InChIKey	JMSVCTWVEWCHDZ-UHFFFAOYSA-N
	Synonyms	SYRINGIC ACID; 530-57-4; 4-Hydroxy-3,5-dimethoxybenzoic acid; 3,5-Dimethoxy-4-hydroxybenzoic acid; Cedar acid; Gallic acid 3,5-dimethyl ether; Benzoic acid, 4-hydroxy-3,5-dimethoxy-; NSC 2129; 3,5-Dimethoxy-4-hydroxybenzyl acid; MFCD00002552; CHEMBL1414; CHEBI:68329; 4-Hydroxy-3,5-dimethoxy-benzoic acid; 4-Hydroxy-3,5-dimethoxybenzoicacid; NSC-2129; E390O181H5; EINECS 208-486-8; BRN 2115262; Syringlicacid; AI3-24376; UNII-E390O181H5; SYRA; SpecPlus_000485; Spectrum3_001866; Spectrum5_000963; Syringic acid, >=95%; bmse000607; bmse010206; SCHEMBL42751; BSPBio_003312; SYRINGIC ACID [INCI]; 4-10-00-01995 (Beilstein Handbook Reference); DivK1c_006581; 3,5-Dimethyl-4-hydroxybenzoate; DTXSID0060191; 3,5-dimethyl ether Gallic Acid; KBio1_001525; KBio3_002814; 3,5-Dimethoxy-4-hydroxybenzoate; NSC2129; HMS3885G17; Syringic acid, analytical standard; ZINC156386; HY-N0339; BBL012974; BDBM50187132; s3629; STL163855; 3,5-dimethoxy-4-hydroxy benzoic acid; AKOS000269664; 2,6-DIMETHOXY-4-CARBOXYPHENOL; AC-7975; CCG-214218; PS-8244; NCGC00178148-01; SY005479; 3,5-DIMETHOXY-4-HYDROXYBENZOICACID; DB-022071; CS-0008899; FT-0632317; G0014; A14823; EN300-117146; 530S574; Q408428; Q-100604; BRD-K51980294-001-01-9; F3157-0001; Z1255360342; 3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid
	CAS	530-57-4
	PubChem CID	10742
	ChEMBL ID	CHEMBL1414

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Gallic acid and derivativ	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:	198.17	ALogp:	1.0
HBD:	2	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.77

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.142	MDCK Permeability:	0.00001090
Pgp-inhibitor:	0.002	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.028	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.067

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.457	Plasma Protein Binding (PPB):	50.89%
Volume Distribution (VD):	0.459	Fu:	38.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.911
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.028	CYP2C9-substrate:	0.131
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.141
CYP3A4-inhibitor:	0.016	CYP3A4-substrate:	0.071

ADMET: Excretion

Clearance (CL):

7.208

Half-life (T1/2):

0.946

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.154
Drug-inuced Liver Injury (DILI):	0.795	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.129	Carcinogencity:	0.034
Eye Corrosion:	0.292	Eye Irritation:	0.977
Respiratory Toxicity:	0.044

*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
ENC004830		1.000			D0E6OC		0.316
ENC000764		0.681			D06GCK		0.309
ENC000304		0.600			D02XJY		0.303
ENC004456		0.516			D0A8FB		0.292
ENC000296		0.500			D0E9CD		0.288
ENC000478		0.469			D09GYT		0.283
ENC000712		0.469			D0N1FS		0.279
ENC000168		0.457			D06QKV		0.278
ENC000671		0.451			D0Q9ON		0.275
ENC000499		0.442			D06TQZ		0.274

*Note: the compound similarity was calculated by RDKIT.