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	Citronellol
	Molecular Formula	C10H20O
	IUPAC Name*	3,7-dimethyloct-6-en-1-ol
	SMILES	CC(CCC=C(C)C)CCO
	InChI	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
	InChIKey	QMVPMAAFGQKVCJ-UHFFFAOYSA-N
	Synonyms	Citronellol; 106-22-9; 3,7-Dimethyloct-6-en-1-ol; beta-Citronellol; DL-Citronellol; Cephrol; 6-Octen-1-ol, 3,7-dimethyl-; 3,7-DIMETHYL-6-OCTEN-1-OL; Elenol; Rodinol; 2,3-Dihydrogeraniol; 2,6-Dimethyl-2-octen-8-ol; (+/-)-beta-Citronellol; Citronellol, dl-; .beta.-Citronellol; Dihydrogeraniol; 26489-01-0; (+/-)-3,7-dimethyloct-6-en-1-ol; CHEBI:50462; NSC 8779; 565OK72VNF; 3,7-dimethyl-oct-6-en-1-ol; NSC8779; NSC-8779; D-Citronellol;(R)-(+)-beta-Citronellol; (+/-)-Citronellol;(+/-)-beta-Citronellol; DSSTox_CID_6726; DSSTox_RID_78201; DSSTox_GSID_26726; 68916-43-8; CAS-106-22-9; (+/-)-beta-Citronellol analytical standard; Citronellol (natural); (+-)-beta-citronellol; (+-)-CITRONELLOL; (R)-(+)-.beta.-Citronellol; UNII-565OK72VNF; (+/-)-beta-Citronellol, primary pharmaceutical reference standard; CCRIS 7452; Levo-citronellol; MFCD00063214; Citronellol Natural; EINECS 203-375-0; EINECS 247-737-6; MFCD00002935; BRN 1721507; ST069325; AI3-25080; beta-Citronellol, 95%; (+-)-beta;-Citronellol; EC 203-375-0; SCHEMBL21320; (S)-(-)-\|A-Citronellol; 4-01-00-02188 (Beilstein Handbook Reference); 6-Octen-1-ol,7-dimethyl-; MLS002415719; 3,7-dimethyl-oct-6-en1-ol; CHEMBL395827; DTXSID3026726; CITRONELLOL, (+/-)-; HSDB 6805; .BETA.-CITRONELLOL [MI]; WLN: Q2Y1&3UY1&1; HMS2267B17; Citronellol, >=95%, FCC, FG; Tox21_202119; Tox21_300003; (+/-)-.BETA.-CITRONELLOL; BBL009826; BDBM50037035; s5584; STK085542; AKOS005393175; CCG-266265; CS-W010917; HY-W010201; (+/-)-3,7-dimethyl-6-octen-1-ol; .BETA.-CITRONELLOL, (+/-)-; NCGC00091348-01; NCGC00091348-02; NCGC00091348-03; NCGC00091348-04; NCGC00254145-01; NCGC00259668-01; AS-14688; BP-21491; SMR000112138; SY066737; ( inverted exclamation markA)-b-Citronellol; DB-060123; DB-074976; (+/-)-beta-Citronellol, analytical standard; FT-0604381; FT-0622896; FT-0623965; FT-0623966; FT-0693159; FT-0772868; 6-Octen-1-ol, 3,7-dimethyl-, (+/-)-; EN300-1270486; W-108771; W-109198; W-110227; Q27122080
	CAS	106-22-9
	PubChem CID	8842
	ChEMBL ID	CHEMBL395827

*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:	156.26	ALogp:	3.2
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.252	MDCK Permeability:	0.00001980
Pgp-inhibitor:	0.006	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.55
30% Bioavailability (F30%):	0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.948	Plasma Protein Binding (PPB):	93.48%
Volume Distribution (VD):	2.272	Fu:	6.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.65	CYP1A2-substrate:	0.427
CYP2C19-inhibitor:	0.092	CYP2C19-substrate:	0.604
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.765
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.115
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.162

ADMET: Excretion

Clearance (CL):

12.891

Half-life (T1/2):

0.593

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.573
Drug-inuced Liver Injury (DILI):	0.028	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.857	Carcinogencity:	0.224
Eye Corrosion:	0.915	Eye Irritation:	0.985
Respiratory Toxicity:	0.045

*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
ENC000319		0.571			D05XQE		0.254
ENC000230		0.568			D0Y3KG		0.250
ENC003366		0.478			D0C1QZ		0.211
ENC000396		0.424			D09XWD		0.205
ENC000846		0.400			D0ZK8H		0.195
ENC001150		0.391			D03VFL		0.189
ENC000804		0.358			D00WUF		0.188
ENC002844		0.346			D03CHT		0.184
ENC000796		0.346			D00FSV		0.176

*Note: the compound similarity was calculated by RDKIT.