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)-gamma-bisabolene
	Molecular Formula	C15H24
	IUPAC Name*	(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
	SMILES	CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1
	InChI	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
	InChIKey	XBGUIVFBMBVUEG-CCEZHUSRSA-N
	Synonyms	(Z)-gamma-bisabolene; Bisabolene; gamma-Bisabolene; Limene; 495-62-5; 13062-00-5; (Z)-.gamma.-Bisabolene; 4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene; cis-.gamma.-Bisabolene; (4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene; Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (4Z)-; Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-, (Z)-; 2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (Z)-; Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, (4Z)-; E452K502K0; 1-Methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene; 2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene; CYCLOHEXENE, 4-(1,5-DIMETHYL-4-HEXENYLIDENE)-1-METHYL-; cis-gamma-Bisabolene; (1Z)-bisabola-1(10),4,7(11)-triene (4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene; Bisabolene (natural); gamma-Bisabolene, (Z)-; gamma-Bisabolene, (4Z)-; gamma-Bisabolen; FEMA No. 3331; UNII-E452K502K0; EINECS 207-805-8; (Z) gamma-bisabolene; 1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene; UNII-E6941S3U3Q; CHEBI:49237; CHEBI:49238; 2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-; DTXSID901037003; E6941S3U3Q; .GAMMA.-BISABOLENE, (Z)-; MFCD00129080; ZINC30731544; .GAMMA.-BISABOLENE, (4Z)-; bisabola-1(10),4,7(11)-triene; AKOS024287123; LMPR0103060004; (1Z)-bisabola-1(10),4,7(11)-triene; B1413; Q4039091; (4Z)-1-Methyl-4-(6-methyl-5-hepten-2-ylidene)cyclohexene; 4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene; (4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene; (Z)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene; Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-
	CAS	13062-00-5
	PubChem CID	3033866
	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:	4.7
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:	0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.568	MDCK Permeability:	0.00001640
Pgp-inhibitor:	0.964	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.987
30% Bioavailability (F30%):	0.822

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.363	Plasma Protein Binding (PPB):	97.36%
Volume Distribution (VD):	5.795	Fu:	2.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.908	CYP1A2-substrate:	0.274
CYP2C19-inhibitor:	0.477	CYP2C19-substrate:	0.481
CYP2C9-inhibitor:	0.511	CYP2C9-substrate:	0.895
CYP2D6-inhibitor:	0.084	CYP2D6-substrate:	0.451
CYP3A4-inhibitor:	0.215	CYP3A4-substrate:	0.212

ADMET: Excretion

Clearance (CL):

16.815

Half-life (T1/2):

0.334

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.876
Drug-inuced Liver Injury (DILI):	0.084	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.005	Maximum Recommended Daily Dose:	0.038
Skin Sensitization:	0.927	Carcinogencity:	0.434
Eye Corrosion:	0.283	Eye Irritation:	0.938
Respiratory Toxicity:	0.009

*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
ENC000395		0.545			D0M1PQ		0.288
ENC001981		0.491			D03VFL		0.266
ENC002218		0.439			D05XQE		0.232
ENC001455		0.424			D0S7WX		0.225
ENC001812		0.415			D0W6DG		0.222
ENC001641		0.414			D09XWD		0.218
ENC001718		0.396			D0X7XG		0.197
ENC003092		0.371			D02DGU		0.190
ENC002339		0.349			D00DKK		0.190
ENC001424		0.346			D0G3PI		0.190

*Note: the compound similarity was calculated by RDKIT.