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	3,5-Di-tert-butyl-4-hydroxybenzaldehyde
	Molecular Formula	C15H22O2
	IUPAC Name*	3,5-ditert-butyl-4-hydroxybenzaldehyde
	SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
	InChI	InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
	InChIKey	DOZRDZLFLOODMB-UHFFFAOYSA-N
	Synonyms	3,5-Di-tert-butyl-4-hydroxybenzaldehyde; 1620-98-0; Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-; 3,5-ditert-butyl-4-hydroxybenzaldehyde; 3,5-Di-t-butyl-4-hydroxybenzaldehyde; Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-; MFCD00008826; 95VTI93VUL; 3,5-di(Tert-butyl)-4-hydroxybenzaldehyde; 3,5-bis(tert-butyl)-4-hydroxybenzaldehyde; 4-Formyl-2,6-di-tert-butylphenol; NSC-14450; 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde; EINECS 216-592-0; NSC 14450; UNII-95VTI93VUL; BRN 0982526; 3,5-Di-tert-butyl-4-hydroxy-benzaldehyde; 2,6-Di-tert-Butyl-4-formylphenol; NSC14450; BHT-OCH; 4-Hydroxy-3,5-di-tert-butylbenzaldehyde; DSSTox_CID_31447; DSSTox_RID_97333; DSSTox_GSID_57658; SCHEMBL85764; 4-08-00-00601 (Beilstein Handbook Reference); CHEMBL225623; DTXSID7057658; SCHEMBL22930710; ZINC56443; CHEBI:170060; ACT00782; BCP04892; Tox21_113770; 3,5-di-t-butyl4-hydroxybenzaldehyde; BBL010515; STK397393; AKOS000113376; CS-W012903; MS-3676; 3,5,-di-t-butyl-4-hydroxybenzaldehyde; 3,5-Di-t-butyl-4-hydroxy benzaldehyde; 3,5-ditert.butyl-4-hydroxybenzaldehyde; 3,5-di tert.butyl-4-hydroxybenzaldehyde; 3,5-di-tert-butyl 4-hydroxybenzaldehyde; 3,5-di-tert.butyl-4-hydroxybenzaldehyde; Benzaldehyde,5-di-tert-butyl-4-hydroxy-; NCGC00253643-01; NCGC00253643-02; AC-10539; 3,5- di-tert-butyl-4-hydroxybenzaldehyde; 3,5-Di-tert-butyl-4 -hydroxybenzaldehyde; 3,5-di-tert-butyl-4-hydrox-ybenzaldehyde; 3,5-di-tert.-butyl-4-hydroxybenzaldehyde; 3,5-di-tert.butyl-4-hydroxy benzaldehyde; 4-hydroxy-3,5-di-tert.-butylbenzaldehyde; CAS-1620-98-0; 3,5-Di-(tert-butyl)-4-hydroxybenzaldehyde; Benzaldehyde, 4-hydroxy-3,5-di-tert-butyl; DB-022118; 3,5-di-tertiary-butyl-4-hydroxybenzaldehyde; AM20050056; FT-0614732; EN300-17563; Benzoic aldehyde, 3,5-di-t-butyl-4-hydroxy-; AB01324450-02; 3,5-di0T0butyl-4-hydroxybenzaldehyde*hemihydrate; 620D980; A810339; AE-641/02487004; Benzaldehyde,5-bis(1,1-dimethylethyl)-4-hydroxy-; SR-01000944840; 3,5-Ditert-butyl-4-hydroxybenzaldehyde, AldrichCPR; SR-01000944840-1; W-107967; Q27271830; Z56957492; F1673-1281; 2,6-Ditert-butyl-4-(hydroxymethylene)-2,5-cyclohexadien-1-one #; 2,3,5,6-Detetrahydrocyclohexanone, 2,6-di-t-butyl-4-hydroxymethylene-; 3-TERT-BUTYL-2-HYDROXY-.BETA.,.BETA.,5-TRIMETHYLBENZENEETHYL-.BETA.-D-GLUCOSIDURONATE
	CAS	1620-98-0
	PubChem CID	73219
	ChEMBL ID	CHEMBL225623

*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: Hydroxybenzaldehydes	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:	234.33	ALogp:	4.4
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	1
Heavy Atoms:	17	QED Weighted:	0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.793	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.825	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.153	20% Bioavailability (F20%):	0.971
30% Bioavailability (F30%):	0.89

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.784	Plasma Protein Binding (PPB):	97.53%
Volume Distribution (VD):	2.807	Fu:	6.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.961	CYP1A2-substrate:	0.897
CYP2C19-inhibitor:	0.372	CYP2C19-substrate:	0.546
CYP2C9-inhibitor:	0.596	CYP2C9-substrate:	0.789
CYP2D6-inhibitor:	0.621	CYP2D6-substrate:	0.501
CYP3A4-inhibitor:	0.253	CYP3A4-substrate:	0.372

ADMET: Excretion

Clearance (CL):

3.202

Half-life (T1/2):

0.361

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.026
Drug-inuced Liver Injury (DILI):	0.018	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.054	Maximum Recommended Daily Dose:	0.73
Skin Sensitization:	0.316	Carcinogencity:	0.03
Eye Corrosion:	0.951	Eye Irritation:	0.97
Respiratory Toxicity:	0.916

*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
ENC000610		0.694			D0H2DQ		0.347
ENC000725		0.694			D0W7WC		0.344
ENC000079		0.566			D09EBS		0.306
ENC000346		0.566			D00NJL		0.259
ENC000658		0.565			D0E9CD		0.259
ENC000611		0.558			D01JFT		0.256
ENC001398		0.544			D0Y4DY		0.243
ENC000185		0.473			D0M8RC		0.232
ENC000744		0.473			D0X5NX		0.225
ENC005113		0.473			D06YPU		0.224

*Note: the compound similarity was calculated by RDKIT.