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-Elemene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
	SMILES	CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C
	InChI	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
	InChIKey	OPFTUNCRGUEPRZ-QLFBSQMISA-N
	Synonyms	BETA-ELEMENE; 515-13-9; (-)-beta-Elemene; beta-Elemen; Levo-beta-elemene; Elemene; (1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane; 2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane; b-elemene; Levo-b-elemene; (-)-b-Elemene; CHEBI:62855; 2QG8CX6LXD; 33880-83-0; (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-; (1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane; (1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane; (1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane; .beta.-Elemene; (-)-.beta.-Elemene; beta-Elemene, (-)-; UNII-2QG8CX6LXD; b-Elemen; E- .beta.-Elemene; (+/-)-beta-Elemene; Beta elemene [WHO-DD]; Epitope ID:153551; Levo-b-elemene(-)-b-Elemene; CHEMBL448502; ELEMENE, (-)-BETA-; DTXSID40865690; DTXSID60881211; SDP-111; ELEMENE, (-)-.BETA.-; s6957; ZINC14096289; AKOS028108977; (-)-beta-Elemene, analytical standard; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S-(1-alpha,2-beta,4-beta))-; AS-82909; HY-107324; CS-0028143; C17094; E79113; EN300-1709739; 880E830; Q27132237; 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane; Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-
	CAS	33880-83-0
	PubChem CID	6918391
	ChEMBL ID	CHEMBL448502

*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: Elemane 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:	6.1
HBD:	0	HBA:	0
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.54	MDCK Permeability:	0.00002180
Pgp-inhibitor:	0.81	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.879
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.098	Plasma Protein Binding (PPB):	85.46%
Volume Distribution (VD):	2.36	Fu:	12.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.226	CYP1A2-substrate:	0.489
CYP2C19-inhibitor:	0.273	CYP2C19-substrate:	0.914
CYP2C9-inhibitor:	0.115	CYP2C9-substrate:	0.338
CYP2D6-inhibitor:	0.207	CYP2D6-substrate:	0.717
CYP3A4-inhibitor:	0.897	CYP3A4-substrate:	0.363

ADMET: Excretion

Clearance (CL):

6.787

Half-life (T1/2):

0.086

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.173
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.086	Maximum Recommended Daily Dose:	0.859
Skin Sensitization:	0.225	Carcinogencity:	0.515
Eye Corrosion:	0.988	Eye Irritation:	0.981
Respiratory Toxicity:	0.216

*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
ENC001925		1.000			D0V8HA		0.203
ENC002272		0.400			D0H1QY		0.193
ENC001836		0.379			D00VZZ		0.184
ENC001079		0.379			D07QKN		0.183
ENC000332		0.379			D0W6DG		0.183
ENC002073		0.379			D04SFH		0.176
ENC002051		0.355			D04CSZ		0.172
ENC005497		0.355			D0S7WX		0.171
ENC002124		0.355			D0F1UL		0.170
ENC005066		0.355			D0B4RU		0.170

*Note: the compound similarity was calculated by RDKIT.