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	Tripalmitin
	Molecular Formula	C51H98O6
	IUPAC Name*	2,3-di(hexadecanoyloxy)propyl hexadecanoate
	SMILES	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
	InChI	InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
	InChIKey	PVNIQBQSYATKKL-UHFFFAOYSA-N
	Synonyms	TRIPALMITIN; 555-44-2; Glycerol tripalmitate; Glyceryl tripalmitate; Tripalmitoylglycerol; Propane-1,2,3-triyl tripalmitate; Palmitic triglyceride; Tripalmitate; Dynasan 116; Triglyceryl palmitate; Barolub; Glyceryl trihexadecanoate; Spezialfett 116; Tripalmitin [INN]; Hexadecanoic acid, 1,2,3-propanetriyl ester; Barolub LCD; Palmitic acid triglycerin ester; Palmitin, tri-; Glycerin tripalmitate; Dynosan 114; 1,2,3-trihexadecanoyl-glycerol; 1,2,3-trihexadecanoyl-sn-glycerol; Hexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester; 1,2,3-Propanetriol trihexadecanoate; TG(16:0/16:0/16:0); D133ZRF50U; CHEBI:77393; 1,2,3-propanetriyl trihexadecanoate; MFCD00008995; propane-1,2,3-triyl trihexadecanoate; NCGC00160468-01; Speziafett 116; CCRIS 6992; EINECS 209-098-1; BRN 1811188; UNII-D133ZRF50U; AI3-31759; Triglyceride PPP; Glyceryltripalmitate; trihexadecanoylglycerol; TRIPALMITIN [MI]; 2,3-di(hexadecanoyloxy)propyl hexadecanoate; TRIPALMITIN [INCI]; DSSTox_CID_26169; DSSTox_RID_81400; Glyceryl trihexadecanoic acid; DSSTox_GSID_46169; SCHEMBL24941; 4-02-00-01176 (Beilstein Handbook Reference); Tripalmitin or 1,2,3-propanetriyl trihexadecanoate; 1,2,3-trihexadecanoylglycerol; Glyceryl tripalmitate, >=85%; Glyceryl tripalmitate, >=99%; CHEMBL2002154; DTXSID8046169; ZINC8214701; Tox21_111834; LMGL03010001; AKOS015899780; CS-W013777; HY-W013061; Triacylglycerol 16:0-16:0-16:0; 2,3-Bis(palmitoyloxy)propyl palmitate #; NCGC00160468-02; Tripalmitin, NIST(R) SRM(R) 1595; AS-60925; CAS-555-44-2; FT-0603470; G0091; G0213; T3096; D90728; T-6810; 1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate; A870166; SR-01000944841; Q7843226; SR-01000944841-1; TG 16:0/16:0/16:0
	CAS	555-44-2
	PubChem CID	11147
	ChEMBL ID	CHEMBL2002154

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Glycerolipids Subclass: Triradylcglycerols Direct Parent: Triacylglycerols	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:	807.3	ALogp:	21.9
HBD:	0	HBA:	6
Rotatable Bonds:	50	Lipinski's rule of five:	Rejected
Polar Surface Area:	78.9	Aromatic Rings:	0
Heavy Atoms:	57	QED Weighted:	0.027

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.342	MDCK Permeability:	0.00000052
Pgp-inhibitor:	0	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.987
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0	Plasma Protein Binding (PPB):	105.32%
Volume Distribution (VD):	3.807	Fu:	0.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.059	CYP2C19-substrate:	0.028
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.982
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.099	CYP3A4-substrate:	0.006

ADMET: Excretion

Clearance (CL):

4.4

Half-life (T1/2):

0.012

ADMET: Toxicity

hERG Blockers:	0.291	Human Hepatotoxicity (H-HT):	0.005
Drug-inuced Liver Injury (DILI):	0.346	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.003	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.992	Carcinogencity:	0.026
Eye Corrosion:	0.958	Eye Irritation:	0.911
Respiratory Toxicity:	0.28

*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
ENC001766		0.731			D0Z1QC		0.523
ENC000541		0.675			D00MLW		0.509
ENC000559		0.667			D01NTX		0.444
ENC000438		0.624			D00AOJ		0.365
ENC001204		0.610			D06KDP		0.346
ENC000576		0.606			D00STJ		0.310
ENC003062		0.589			D07ILQ		0.271
ENC001153		0.585			D00FGR		0.270
ENC000381		0.570			D0T9TJ		0.264
ENC001842		0.558			D05ZPL		0.230

*Note: the compound similarity was calculated by RDKIT.