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	alpha-Sinensal
	Molecular Formula	C15H22O
	IUPAC Name*	(2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
	SMILES	C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O
	InChI	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
	InChIKey	PFSTYGCNVAVZBK-JQGMZEBDSA-N
	Synonyms	ALPHA-SINENSAL; 17909-77-2; Sinensal, alpha-; (E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al; 4955-32-2; .alpha.-Sinensal; (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal; 2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL; 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-; 5SEZ02PE9O; 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-; sinensal (alpha-); EINECS 241-854-6; UNII-5SEZ02PE9O; SCHEMBL713640; DTXSID5063655; CHEBI:10332; DTXSID90884997; (2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal; 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-; ZINC4098303; C09729; Q27108620; 2,6,10-Trimethyl-(E,E,E)-2,6,9,11-Dodecatetraenal; (2E,6E,9E)-2,6,10-trimethyl-dodeca-2,6,9,11-tetraenal; 2,6,10-Trimethyl-(2E,6E,9E)-2,6,9,11-Dodecatetraenal
	CAS	17909-77-2
	PubChem CID	5281534
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	218.33	ALogp:	4.8
HBD:	0	HBA:	1
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	16	QED Weighted:	0.257

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.624	MDCK Permeability:	0.00002990
Pgp-inhibitor:	0.003	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.951	Plasma Protein Binding (PPB):	94.97%
Volume Distribution (VD):	1.348	Fu:	2.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.409	CYP1A2-substrate:	0.762
CYP2C19-inhibitor:	0.455	CYP2C19-substrate:	0.816
CYP2C9-inhibitor:	0.232	CYP2C9-substrate:	0.974
CYP2D6-inhibitor:	0.18	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.179	CYP3A4-substrate:	0.164

ADMET: Excretion

Clearance (CL):

4.645

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.178
Drug-inuced Liver Injury (DILI):	0.015	AMES Toxicity:	0.164
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.907
Skin Sensitization:	0.955	Carcinogencity:	0.423
Eye Corrosion:	0.989	Eye Irritation:	0.991
Respiratory Toxicity:	0.969

*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
ENC001664		0.729			D05XQE		0.321
ENC001564		0.729			D09XWD		0.317
ENC000526		0.500			D03VFL		0.247
ENC001568		0.500			D0H6VY		0.197
ENC001649		0.444			D03ZFG		0.192
ENC001717		0.433			D0S7WX		0.190
ENC002413		0.433			D0M1PQ		0.190
ENC001424		0.412			D0G3PI		0.186
ENC001434		0.412			D02DGU		0.186
ENC001467		0.404			D00DKK		0.186

*Note: the compound similarity was calculated by RDKIT.