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*	(1R,2R,4S)-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-/m0/s1
	InChIKey	OPFTUNCRGUEPRZ-ZNMIVQPWSA-N
	Synonyms	13833-25-5; .beta.-Elemene; 33880-83-0; (-)-.beta.-Elemene; .beta.-Elemen; (+)-beta-elemene; levo-.beta.-Elemene; .beta.-Elemene enantiomer; .beta.-Elemene, (-)-; Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-; DTXSID40431930; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-; (1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-; ( inverted exclamation markA)-\|A-Elemene; EN300-27115302; (1R,2R,4S)-1-Methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane; 2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane, [1S-(1.alpha.,2.beta.,4.beta.)]-
	CAS	33880-83-0
	PubChem CID	9859094
	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: 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:	-4.551	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.881	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.843
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.147	Plasma Protein Binding (PPB):	83.35%
Volume Distribution (VD):	2.457	Fu:	13.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.254	CYP1A2-substrate:	0.786
CYP2C19-inhibitor:	0.284	CYP2C19-substrate:	0.914
CYP2C9-inhibitor:	0.14	CYP2C9-substrate:	0.685
CYP2D6-inhibitor:	0.127	CYP2D6-substrate:	0.915
CYP3A4-inhibitor:	0.767	CYP3A4-substrate:	0.345

ADMET: Excretion

Clearance (CL):

4.135

Half-life (T1/2):

0.167

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.13
Drug-inuced Liver Injury (DILI):	0.032	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.012	Maximum Recommended Daily Dose:	0.897
Skin Sensitization:	0.392	Carcinogencity:	0.147
Eye Corrosion:	0.991	Eye Irritation:	0.986
Respiratory Toxicity:	0.208

*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
ENC001895		1.000			D0V8HA		0.203
ENC002272		0.400			D0H1QY		0.193
ENC001079		0.379			D00VZZ		0.184
ENC001836		0.379			D07QKN		0.183
ENC005066		0.355			D0W6DG		0.183
ENC002124		0.355			D04SFH		0.176
ENC005497		0.355			D04CSZ		0.172
ENC000782		0.345			D0S7WX		0.171
ENC000411		0.333			D0F1UL		0.170
ENC001816		0.333			D0B4RU		0.170

*Note: the compound similarity was calculated by RDKIT.