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	Syringaldehyde
	Molecular Formula	C9H10O4
	IUPAC Name*	4-hydroxy-3,5-dimethoxybenzaldehyde
	SMILES	COC1=CC(=CC(=C1O)OC)C=O
	InChI	InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
	InChIKey	KCDXJAYRVLXPFO-UHFFFAOYSA-N
	Synonyms	SYRINGALDEHYDE; 134-96-3; 4-Hydroxy-3,5-dimethoxybenzaldehyde; 3,5-Dimethoxy-4-hydroxybenzaldehyde; Syringic aldehyde; Syringylaldehyde; Benzaldehyde, 4-hydroxy-3,5-dimethoxy-; Syringealdehyde; Gallaldehyde 3,5-dimethyl ether; Springaldehyde; 3,5-Dimethoxy-4-hydroxybenzene carbonal; 4-hydroxy-3,5-dimethoxy-benzaldehyde; Cedar aldehyde; Benzaldehyde, 3,5-dimethoxy-4-hydroxy-; MFCD00006943; NSC 41153; AI3-28796; 4-Hydroksy-3,5-dwumetoksybenzaldehyd [Polish]; 4-Hydroksy-3,5-dwumetoksybenzaldehyd; 2ZR01KTT21; CHEBI:67380; NSC-41153; EINECS 205-167-5; BRN 0784514; syringaldehye; UNII-2ZR01KTT21; Syringe aldehyde; Syringaldehyde, 98%; bmse000595; bmse010204; SYRINGALDEHYDE [MI]; SCHEMBL150376; Syringaldehyde, >=98%, FG; CHEMBL225303; DTXSID2059643; FEMA NO. 4049; 86220_FLUKA; Syringaldehyde, analytical standard; ZINC152926; HY-N1390; NSC41153; STR09162; AC7930; BBL023037; Benzaldehyde,5-dimethoxy-4-hydroxy-; s4765; STK801968; ZINC00152926; 4-hydroxy-3,5-dimethoxy benzaldehyde; 2,6-DIMETHOXY-4-FORMYLPHENOL; 3,5-Dimethoxy-4-hydroxy benzaldehyde; 4-FORMYL-2,6-DIMETHOXYPHENOL; AKOS000119539; AC-7993; CCG-266448; BP-12551; SY014703; CS-0016810; D0635; FT-0618631; EN300-21558; Syringaldehyde, Vetec(TM) reagent grade, 98%; 134S963; A887790; AP-065/41884112; Q411695; 4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE [FHFI]; syringaldehyde; 3,5-dimethoxy-4-hydroxybenzaldehyde; W-108274; F2190-0619; Z104501688
	CAS	134-96-3
	PubChem CID	8655
	ChEMBL ID	CHEMBL225303

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Methoxyphenols Direct Parent: Methoxyphenols	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:	182.17	ALogp:	0.0
HBD:	1	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	55.8	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.722

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.664	MDCK Permeability:	0.00001390
Pgp-inhibitor:	0.001	Pgp-substrate:	0.023
Human Intestinal Absorption (HIA):	0.033	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.865	Plasma Protein Binding (PPB):	81.10%
Volume Distribution (VD):	0.646	Fu:	16.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.754	CYP1A2-substrate:	0.911
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.631
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.64
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.486
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.251

ADMET: Excretion

Clearance (CL):

8.824

Half-life (T1/2):

0.904

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.023
Drug-inuced Liver Injury (DILI):	0.024	AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.033	Maximum Recommended Daily Dose:	0.078
Skin Sensitization:	0.526	Carcinogencity:	0.029
Eye Corrosion:	0.977	Eye Irritation:	0.986
Respiratory Toxicity:	0.694

*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
ENC000367		0.600			D0E9CD		0.444
ENC004830		0.600			D0E6OC		0.308
ENC000168		0.477			D06GCK		0.300
ENC000068		0.477			D09GYT		0.293
ENC002285		0.457			D06QKV		0.286
ENC000501		0.444			D0AO5H		0.274
ENC001461		0.420			D02XJY		0.273
ENC000671		0.412			D09PJX		0.269
ENC005411		0.408			D0Q9ON		0.266
ENC000764		0.400			D0F4ZY		0.258

*Note: the compound similarity was calculated by RDKIT.