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	(Z)-alpha-Bisabolene
	Molecular Formula	C15H24
	IUPAC Name*	1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
	SMILES	CC1=CCC(CC1)/C(=C\CC=C(C)C)/C
	InChI	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-
	InChIKey	YHBUQBJHSRGZNF-AUWJEWJLSA-N
	Synonyms	(Z)-alpha-Bisabolene; alpha-Bisabolene; cis-alpha-Bisabolene; cis-.alpha.-Bisabolene; (E)-.alpha.-bisabolene; 29837-07-8; .alpha.-Bisabolene; 1,8,12-Bisabolatriene; 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-; 4-[(1Z)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene; Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-; 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene; 17627-44-0; (9Z)-bisabola-4,7(11),9-triene 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene; trans-.alpha.-Bisabolene; (Z)-.alpha.-Bisabolene; bisabola-4,7(11),9-triene; Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (Z)-; Cyclohexene, 4-[(1Z)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl-; a-Limene; a-Bisabolene?; .alpha.-Bisabolene (Z); 2,7,10-Bisabolatriene; 4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene; 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)-; CHEBI:49241; FEMA 3331; DTXSID601037278; (9Z)-bisabola-4,7(11),9-triene; LMPR0103060006; Q27121555; 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene; 1-methyl-4-(1,5-dimethyl-(z)-1,4-hexadienyl)-cyclohexene; 1-Methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene; 4-(1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-Cyclohexene; 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methylcyclohexene, 9CI; 4-[(1Z)-1,5-dimethyl-hexa-1,4-dienyl]-1-methyl-cyclohexene; 4-((1Z)-1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-cyclohexene; 4-[(1E)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene; 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene; Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadienyl]-1-methyl-
	CAS	29837-07-8
	PubChem CID	5352653
	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:	204.35	ALogp:	5.2
HBD:	0	HBA:	0
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.486	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.139	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.952
30% Bioavailability (F30%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.403	Plasma Protein Binding (PPB):	98.79%
Volume Distribution (VD):	5.403	Fu:	1.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.901	CYP1A2-substrate:	0.441
CYP2C19-inhibitor:	0.588	CYP2C19-substrate:	0.756
CYP2C9-inhibitor:	0.456	CYP2C9-substrate:	0.884
CYP2D6-inhibitor:	0.28	CYP2D6-substrate:	0.738
CYP3A4-inhibitor:	0.342	CYP3A4-substrate:	0.24

ADMET: Excretion

Clearance (CL):

16.173

Half-life (T1/2):

0.254

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.93
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.12
Skin Sensitization:	0.935	Carcinogencity:	0.842
Eye Corrosion:	0.349	Eye Irritation:	0.952
Respiratory Toxicity:	0.346

*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
ENC001981		0.577			D0S7WX		0.225
ENC001066		0.478			D0W6DG		0.222
ENC000555		0.478			D0M1PQ		0.218
ENC001455		0.474			D03VFL		0.214
ENC001812		0.460			D0G3PI		0.190
ENC002339		0.441			D02DGU		0.190
ENC001484		0.414			D00DKK		0.190
ENC003092		0.393			D05XQE		0.188
ENC003150		0.377			D0O1UZ		0.182
ENC001568		0.367			D09XWD		0.178

*Note: the compound similarity was calculated by RDKIT.