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	Citronellal
	Molecular Formula	C10H18O
	IUPAC Name*	3,7-dimethyloct-6-enal
	SMILES	CC(CCC=C(C)C)CC=O
	InChI	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
	InChIKey	NEHNMFOYXAPHSD-UHFFFAOYSA-N
	Synonyms	CITRONELLAL; 106-23-0; 3,7-Dimethyloct-6-enal; 3,7-Dimethyl-6-octenal; Rhodinal; 6-Octenal, 3,7-dimethyl-; 2,3-Dihydrocitral; (+/-)-Citronellal; Citronellel; beta-Citronellal; 3,7-Dimethyl-6-octen-1-al; 8000-29-1; CITRONELLOL,(D); .beta.-Citronellal; FEMA No. 2307; NSC 46106; CHEBI:47856; QB99VZZ7GZ; 3,7-dimethyl-oct-6-enal; 3,7-dimethyloct-6-en-1-al; NSC46106; NSC-46106; Citronella; D-Rhodinal; 6-Octenal, 3,7-dimethyl-, (R)-; Rhodinal (VAN); Citronella (natural); HSDB 594; EINECS 203-376-6; UNII-QB99VZZ7GZ; AI3-00203; CCRIS 8421; beta -Citronellal; racemic citronellal; (RS)-citronellal; (+/-)-3,7-Dimethyl-6-octenal; MFCD00038090; (+/-) citronellal; ( inverted exclamation markA)-Citronellal; 6-Octenal,7-dimethyl-; CITRONELLAL [MI]; CITRONELLAL [FCC]; CITRONELLAL [FHFI]; CITRONELLAL [HSDB]; CITRONELLAL [INCI]; Epitope ID:112868; EC 203-376-6; DSSTox_CID_21790; DSSTox_RID_79843; DSSTox_GSID_41790; SCHEMBL29275; CHEMBL447944; GTPL6300; DTXSID3041790; FEMA 2307; HY-N7126; Tox21_301195; c1026; s5585; AKOS000121405; (+/-)-Citronellal, >=85%, FG; CCG-266248; CS-W010931; (+/-)-Citronellal, analytical standard; NCGC00248328-01; NCGC00255093-01; AS-54400; CAS-106-23-0; (+/-)-Citronellal, >=95.0% (GC); DB-040680; DB-072650; C3648; FT-0604386; FT-0623961; FT-0623963; FT-0699573; EN300-21458; C17384; P50009; (+/-)-Citronellal, natural, >=85%, FCC, FG; A801397; J-502100; W-108770; Q61651085; Z104497952
	CAS	106-23-0
	PubChem CID	7794
	ChEMBL ID	CHEMBL447944

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Acyclic monoterpenoids	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:	154.25	ALogp:	3.0
HBD:	0	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.435

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.407	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.023	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.815
30% Bioavailability (F30%):	0.108

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.99	Plasma Protein Binding (PPB):	68.87%
Volume Distribution (VD):	3.407	Fu:	18.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.578	CYP1A2-substrate:	0.406
CYP2C19-inhibitor:	0.116	CYP2C19-substrate:	0.669
CYP2C9-inhibitor:	0.037	CYP2C9-substrate:	0.728
CYP2D6-inhibitor:	0.049	CYP2D6-substrate:	0.269
CYP3A4-inhibitor:	0.033	CYP3A4-substrate:	0.188

ADMET: Excretion

Clearance (CL):

13.045

Half-life (T1/2):

0.418

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.508
Drug-inuced Liver Injury (DILI):	0.03	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.961	Carcinogencity:	0.491
Eye Corrosion:	0.976	Eye Irritation:	0.987
Respiratory Toxicity:	0.859

*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
ENC000229		0.600			D0M1PQ		0.486
ENC000311		0.568			D0ZK8H		0.225
ENC000319		0.500			D09XWD		0.221
ENC003366		0.478			D05XQE		0.219
ENC001150		0.422			D0Y3KG		0.196
ENC001434		0.415			D04MWJ		0.191
ENC001424		0.415			D00WUF		0.188
ENC001649		0.391			D03VFL		0.176
ENC001718		0.375			D0Q9HF		0.174
ENC000846		0.355			D0Q6DX		0.172

*Note: the compound similarity was calculated by RDKIT.