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	Nerolidol
	Molecular Formula	C15H26O
	IUPAC Name*	(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
	SMILES	CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
	InChI	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
	InChIKey	FQTLCLSUCSAZDY-SDNWHVSQSA-N
	Synonyms	NEROLIDOL; 7212-44-4; trans-Nerolidol; 40716-66-3; 3,7,11-Trimethyldodeca-1,6,10-trien-3-ol; (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol; (E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol; 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol; Nerolidol trans-form; FCI 119b; Peruviol; (+)-Nerolidol; (6E)-nerolidol; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (6E)-; 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene; (E)-nerolidol; Nerolidol (natural); FG5V0N8P2H; (3s)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-; NCGC00095837-01; (.+/-.)-Nerolidol; Melaleucol; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-; Humbertiol; Nerolidol (E); Methylvinylhomogeranyl carbinol; FEMA No. 2772; 3,7,11-Trimethyl-1,6,10-dodecatriene-3-ol; EINECS 230-597-5; UNII-FG5V0N8P2H; EPA Pesticide Chemical Code 128910; BRN 1724135; UNII-QR6IP857S6; AI3-10519; CCRIS 7678; .beta.-Nerolidol; .alpha.-Nerolidol; EINECS 255-053-4; Spectrum5_000460; (+/-)-trans-Nerolidol; .+/-.-trans-Nerolidol; NEROLIDOL, TRANS-; EC 230-597-5; DSSTox_CID_20783; DSSTox_RID_79598; DSSTox_GSID_40783; (6E)-(+/-)-nerolidol; BSPBio_002958; 3-01-00-02042 (Beilstein Handbook Reference); CHEMBL25424; SCHEMBL114136; SPECTRUM1502251; CHEBI:7524; QR6IP857S6; DTXSID2040783; FEMA 2772; CHEBI:141283; NEROLIDOL TRANS-FORM [MI]; HY-N1944; Tox21_111527; trans-Nerolidol, analytical standard; BBL018508; CCG-38883; s5345; STL193540; AKOS015902890; AKOS025310880; SDCCGMLS-0066709.P001; NEROLIDOL, (6E)-(+/-)-; NCGC00095837-02; NCGC00095837-03; 35944-21-9; AS-16074; AS-75500; CAS-40716-66-3; CS-0018255; N0454; A917868; Q415421; SR-05000002467; Q-201460; SR-05000002467-1; W-110939; (6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol; trans-3,7,11-trimethyl-dodeca-1,6,10-trien-3-ol; trans-Nerolidol, primary pharmaceutical reference standard; (E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, trans-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
	CAS	40716-66-3
	PubChem CID	5284507
	ChEMBL ID	CHEMBL25424

*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:	222.37	ALogp:	4.6
HBD:	1	HBA:	1
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	16	QED Weighted:	0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.517	MDCK Permeability:	0.00002220
Pgp-inhibitor:	0.659	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.16
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.363	Plasma Protein Binding (PPB):	97.37%
Volume Distribution (VD):	1.667	Fu:	6.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.269	CYP1A2-substrate:	0.222
CYP2C19-inhibitor:	0.542	CYP2C19-substrate:	0.848
CYP2C9-inhibitor:	0.237	CYP2C9-substrate:	0.913
CYP2D6-inhibitor:	0.363	CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.729	CYP3A4-substrate:	0.232

ADMET: Excretion

Clearance (CL):

8.731

Half-life (T1/2):

0.273

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.317
Drug-inuced Liver Injury (DILI):	0.012	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.039
Skin Sensitization:	0.935	Carcinogencity:	0.045
Eye Corrosion:	0.438	Eye Irritation:	0.974
Respiratory Toxicity:	0.018

*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
ENC000314		1.000			D05XQE		0.417
ENC001716		0.750			D09XWD		0.372
ENC001467		0.549			D03VFL		0.333
ENC001096		0.545			D0M1PQ		0.283
ENC002570		0.544			D06BLQ		0.175
ENC001664		0.519			D05PLH		0.171
ENC001717		0.518			D0X7XG		0.165
ENC001649		0.481			D0S7WX		0.165
ENC001718		0.478			D0Z5BC		0.164
ENC000287		0.472			D09ANG		0.160

*Note: the compound similarity was calculated by RDKIT.