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	beta-Bisabolene
	Molecular Formula	C15H24
	IUPAC Name*	(4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
	SMILES	CC1=CC[C@H](CC1)C(=C)CCC=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,4-5,7,9-11H2,1-3H3/t15-/m1/s1
	InChIKey	XZRVRYFILCSYSP-OAHLLOKOSA-N
	Synonyms	beta-Bisabolene; 495-61-4; (S)-beta-bisabolene; (-)-beta-bisabolene; l-beta-Bisabolene; .beta.-Bisabolene; (S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene; (-)-.beta.-bisabolene; (S)-1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene; S19BRC22QA; CHEBI:49263; Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (S)-; (4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene; (S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene; 6-methyl-2-[(1R)-4-methyl-1-cyclohex-3-enyl]hepta-1,5-diene; 1,5-Heptadiene, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (S)-(-)-; (1S)-bisabola-4,7(11),10(15)-triene (4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene; UNII-S19BRC22QA; l-.beta.-Bisabolene; BISABOLENE [FHFI]; (+,-)-.beta.-Bisabolene; CHEMBL1077088; FEMA NO. 4940; (-)-beta-Bisabolene (>85%); DTXSID701017550; ZINC1846611; Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (4S)-; LMPR0103060013; BS-47085; HY-136552; CS-0131096; (1S)-bisabola-4,7(11),10(15)-triene; F73181; Q11595687; (s)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene; 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene; (4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene; (4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene; 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-1-cyclohexene-, (4S)-; CYCLOHEXENE, 1-METHYL-4-(5-METHYL-1-METHYLENE-4-HEXEN-1-YL)-, (4S)-
	CAS	495-61-4
	PubChem CID	10104370
	ChEMBL ID	CHEMBL1077088

*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:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.551	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.942	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.976
30% Bioavailability (F30%):	0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.436	Plasma Protein Binding (PPB):	94.92%
Volume Distribution (VD):	4.839	Fu:	5.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.916	CYP1A2-substrate:	0.264
CYP2C19-inhibitor:	0.479	CYP2C19-substrate:	0.448
CYP2C9-inhibitor:	0.3	CYP2C9-substrate:	0.82
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.498
CYP3A4-inhibitor:	0.225	CYP3A4-substrate:	0.224

ADMET: Excretion

Clearance (CL):

14.317

Half-life (T1/2):

0.089

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.898
Drug-inuced Liver Injury (DILI):	0.078	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.811
Skin Sensitization:	0.821	Carcinogencity:	0.804
Eye Corrosion:	0.138	Eye Irritation:	0.86
Respiratory Toxicity:	0.235

*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
ENC002339		0.735			D0M1PQ		0.264
ENC003092		0.700			D03VFL		0.227
ENC001641		0.577			D0O1UZ		0.224
ENC000555		0.545			D0W6DG		0.207
ENC001066		0.545			D05XQE		0.202
ENC001455		0.527			D0X7XG		0.197
ENC001484		0.491			D0S7WX		0.195
ENC001812		0.484			D0ED7U		0.191
ENC003150		0.397			D09XWD		0.191
ENC005926		0.381			D09RHQ		0.169

*Note: the compound similarity was calculated by RDKIT.