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	l-(+)-Ascorbic acid 2,6-dihexadecanoate
	Molecular Formula	C38H68O8
	IUPAC Name*	[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
	SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O
	InChI	InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1
	InChIKey	TUYRNAGGIJZRNM-LBHUVFDKSA-N
	Synonyms	4218-81-9; L-Ascorbyl 2,6-Dipalmitate; l-(+)-Ascorbic acid 2,6-dihexadecanoate; ascorbic acid dipalmitate; 2,6-Di-O-palmitoyl-L-ascorbic Acid; (S)-2-Hydroxy-2-((R)-3-hydroxy-5-oxo-4-(palmitoyloxy)-2,5-dihydrofuran-2-yl)ethyl palmitate; NIKKOL CP; VITAMIN C DIPALMITATE; CHEMBL140097; SCHEMBL1974137; ASCORBYL DIPALMITATE, L-; DTXSID00724552; ASCORBYL DIPALMITATE [INCI]; L-ASCORBIC ACID, DIPALMITATE; MFCD00059738; AKOS028109783; ZINC100738387; A0757; D88316; (5S)-5-[2-(Hexadecanoyloxy)-1-hydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl hexadecanoate (non-preferred name); (S)-2-Hydroxy-2-((R)-3-hydroxy-5-oxo-4-(palmitoyloxy)-2,5-dihydrofuran-2-yl)ethylpalmitate; [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
	CAS	4218-81-9
	PubChem CID	54722209
	ChEMBL ID	CHEMBL140097

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Tricarboxylic acids and d Direct Parent: Tricarboxylic acids and d	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:	652.9	ALogp:	14.1
HBD:	2	HBA:	8
Rotatable Bonds:	34	Lipinski's rule of five:	Rejected
Polar Surface Area:	119.0	Aromatic Rings:	1
Heavy Atoms:	46	QED Weighted:	0.035

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.048	MDCK Permeability:	0.00000401
Pgp-inhibitor:	0.009	Pgp-substrate:	0.842
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	98.88%
Volume Distribution (VD):	2.18	Fu:	0.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.051	CYP1A2-substrate:	0.116
CYP2C19-inhibitor:	0.191	CYP2C19-substrate:	0.041
CYP2C9-inhibitor:	0.062	CYP2C9-substrate:	0.996
CYP2D6-inhibitor:	0.033	CYP2D6-substrate:	0.01
CYP3A4-inhibitor:	0.178	CYP3A4-substrate:	0.009

ADMET: Excretion

Clearance (CL):

4.848

Half-life (T1/2):

0.149

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.02
Drug-inuced Liver Injury (DILI):	0.421	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.314	Maximum Recommended Daily Dose:	0.823
Skin Sensitization:	0.95	Carcinogencity:	0.049
Eye Corrosion:	0.028	Eye Irritation:	0.718
Respiratory Toxicity:	0.852

*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
ENC000435		0.602			D00AOJ		0.467
ENC001842		0.600			D0Z1QC		0.440
ENC000436		0.600			D00STJ		0.424
ENC000443		0.599			D01NTX		0.424
ENC000437		0.597			D00MLW		0.396
ENC000553		0.593			D07ILQ		0.345
ENC000401		0.591			D0T9TJ		0.331
ENC000381		0.585			D00FGR		0.321
ENC000434		0.580			D06KDP		0.294
ENC002399		0.578			D0O1PH		0.288

*Note: the compound similarity was calculated by RDKIT.