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	Squalene
	Molecular Formula	C30H50
	IUPAC Name*	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
	SMILES	CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
	InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
	InChIKey	YYGNTYWPHWGJRM-AAJYLUCBSA-N
	Synonyms	squalene; 111-02-4; Spinacene; trans-Squalene; Supraene; All-trans-Squalene; 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene; Nikko Squalane EX; 7683-64-9; Spinacen; Super Squalene; (E,E,E,E)-Squalene; (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene; 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene; 11051-27-7; (E)-Squalene; MF59; 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-; (All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene; 7QWM220FJH; 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-; CHEBI:15440; Squalene 100 microg/mL in Hexane; NCGC00181323-01; DSSTox_CID_6044; 2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-; DSSTox_RID_77993; DSSTox_GSID_26044; Squalen; CAS-111-02-4; EINECS 203-826-1; UNII-7QWM220FJH; squalcnc; Skvalen; CCRIS 711; AddaVax; NCGC00181163-01; MFCD00008912; Squalene, all-trans-; starbld0009755; SQUALENE [INCI]; SQUALENE [MI]; SQUALENE [WHO-DD]; EC 203-826-1; SQUALENE [GREEN BOOK]; Squalene, Spinacene, Supraene; CHEMBL458402; GTPL3054; QSPL 049; MF59 COMPONENT SQUALENE; SQUALENE [EP MONOGRAPH]; DTXSID0026044; HSDB 8242; HY-N1214; NSC93748; ZINC6845904; Tox21_112789; Tox21_113239; NSC-93748; s4862; AKOS015917344; CCG-268779; DB11460; 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, (all-E)-; 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-; AS-56045; BS-49251; CS-0016601; H0097; MONTANIDE ISA 720 COMPONENT SQUALENE; C00751; E80634; Q407560; SR-01000944749; J-002505; SR-01000944749-1; 3704365A-1DAB-4AAA-A0D0-CAE7A96723AC; (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetraco-sahexaene; 2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene
	CAS	111-02-4
	PubChem CID	638072
	ChEMBL ID	CHEMBL458402

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Triterpenoids Direct Parent: Triterpenoids	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:	410.7	ALogp:	11.6
HBD:	0	HBA:	0
Rotatable Bonds:	15	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	30	QED Weighted:	0.152

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.912	MDCK Permeability:	0.00000935
Pgp-inhibitor:	0.001	Pgp-substrate:	0.023
Human Intestinal Absorption (HIA):	0.548	20% Bioavailability (F20%):	0.86
30% Bioavailability (F30%):	0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.115	Plasma Protein Binding (PPB):	95.56%
Volume Distribution (VD):	4.617	Fu:	2.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.172	CYP1A2-substrate:	0.157
CYP2C19-inhibitor:	0.18	CYP2C19-substrate:	0.068
CYP2C9-inhibitor:	0.326	CYP2C9-substrate:	0.974
CYP2D6-inhibitor:	0.278	CYP2D6-substrate:	0.092
CYP3A4-inhibitor:	0.543	CYP3A4-substrate:	0.097

ADMET: Excretion

Clearance (CL):

4.249

Half-life (T1/2):

0.041

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.688
Drug-inuced Liver Injury (DILI):	0.004	AMES Toxicity:	0
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.529
Skin Sensitization:	0.983	Carcinogencity:	0.007
Eye Corrosion:	0.312	Eye Irritation:	0.885
Respiratory Toxicity:	0.001

*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
ENC001466		0.529			D09XWD		0.690
ENC001465		0.529			D05XQE		0.495
ENC001873		0.490			D01ZUA		0.433
ENC001716		0.453			D03VFL		0.356
ENC001464		0.446			D0UE9X		0.178
ENC001096		0.437			D0O1TC		0.169
ENC001462		0.437			D06BLQ		0.168
ENC001717		0.404			D0M1PQ		0.161
ENC002413		0.404			D00FSV		0.153
ENC001467		0.368			D0X7XG		0.153

*Note: the compound similarity was calculated by RDKIT.