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	alpha-Muurolene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
	SMILES	CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C
	InChI	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1
	InChIKey	QMAYBMKBYCGXDH-ZNMIVQPWSA-N
	Synonyms	alpha-Muurolene; Muurolene; 10208-80-7; B1-Cadinene; D2ZGB75M36; (+)-alpha-muurolene; (1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene; .alpha.-Muurolene; (1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; (-)-.alpha.-Muurolene; .alpha.-Muurolene, (-)-; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aS,8aR)-; (-)-alpha-muurolene; alpha-Muurolene, (-)-; UNII-D2ZGB75M36; CHEBI:64797; DTXSID90144629; NAPHTHALENE, 1,2,4A,5,6,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)-, (1S-(1.ALPHA.,4A.ALPHA.,8A.ALPHA.))-; 1.BETA.-CADINA-4,9-DIENE; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-; C20272; Q27133436; (1S,4AS,8AR)-1,2,4A,5,6,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)NAPHTHALENE; (1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
	CAS	10208-80-7
	PubChem CID	12306047
	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:	4.1
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.371	MDCK Permeability:	0.00001650
Pgp-inhibitor:	0.023	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.991
30% Bioavailability (F30%):	0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.326	Plasma Protein Binding (PPB):	95.04%
Volume Distribution (VD):	5.792	Fu:	3.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.905	CYP1A2-substrate:	0.349
CYP2C19-inhibitor:	0.563	CYP2C19-substrate:	0.841
CYP2C9-inhibitor:	0.709	CYP2C9-substrate:	0.208
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.435	CYP3A4-substrate:	0.334

ADMET: Excretion

Clearance (CL):

13.747

Half-life (T1/2):

0.077

ADMET: Toxicity

hERG Blockers:	0.103	Human Hepatotoxicity (H-HT):	0.351
Drug-inuced Liver Injury (DILI):	0.501	AMES Toxicity:	0.061
Rat Oral Acute Toxicity:	0.172	Maximum Recommended Daily Dose:	0.065
Skin Sensitization:	0.556	Carcinogencity:	0.802
Eye Corrosion:	0.734	Eye Irritation:	0.845
Respiratory Toxicity:	0.567

*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
ENC000831		1.000			D04CSZ		0.296
ENC002223		1.000			D0V2JK		0.223
ENC003093		0.585			D0P1FO		0.221
ENC000800		0.577			D0A2AJ		0.213
ENC002227		0.577			D04GJN		0.211
ENC002017		0.474			D0O1UZ		0.209
ENC001316		0.464			D09PJX		0.193
ENC000762		0.458			D06GIP		0.186
ENC000763		0.458			D0K7LU		0.184
ENC001072		0.439			D01CKY		0.183

*Note: the compound similarity was calculated by RDKIT.