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	1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene
	Molecular Formula	C15H24
	IUPAC Name*	4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
	SMILES	CC1=CC2C(CC1)C(=CCC2C(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
	InChIKey	QMAYBMKBYCGXDH-UHFFFAOYSA-N
	Synonyms	1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene; 483-75-0; .alpha.-Amorphene; .alpha.-Muurolene; (+)-alpha-muurolene; 1.Xi.,6.xi.,7.xi.-Cadina-4,9-diene; 1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; 1,5-Cadinadiene; 4,9-Cadinadiene; EINECS 207-598-4; Amorphene, .alpha.; Muurola-4,9-diene; 7-epi-.alpha.-Cadinene; DTXSID30864233; 4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-; FT-0778162; 1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydro-naphthalene; 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-; (1R,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-
	CAS	483-75-0
	PubChem CID	101708
	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:	-4.354	MDCK Permeability:	0.00001160
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.769
30% Bioavailability (F30%):	0.868

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.524	Plasma Protein Binding (PPB):	97.58%
Volume Distribution (VD):	5.964	Fu:	2.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.386	CYP1A2-substrate:	0.588
CYP2C19-inhibitor:	0.324	CYP2C19-substrate:	0.928
CYP2C9-inhibitor:	0.592	CYP2C9-substrate:	0.597
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.278
CYP3A4-inhibitor:	0.391	CYP3A4-substrate:	0.532

ADMET: Excretion

Clearance (CL):

13.464

Half-life (T1/2):

0.048

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.349
Drug-inuced Liver Injury (DILI):	0.285	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.149	Maximum Recommended Daily Dose:	0.117
Skin Sensitization:	0.056	Carcinogencity:	0.197
Eye Corrosion:	0.009	Eye Irritation:	0.2
Respiratory Toxicity:	0.079

*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
ENC002224		1.000			D04CSZ		0.296
ENC003093		0.585			D0V2JK		0.223
ENC000800		0.577			D0P1FO		0.221
ENC002017		0.474			D0A2AJ		0.213
ENC001316		0.464			D04GJN		0.211
ENC000762		0.458			D0O1UZ		0.209
ENC003087		0.439			D09PJX		0.193
ENC000339		0.439			D06GIP		0.186
ENC000535		0.414			D0K7LU		0.184
ENC004253		0.407			D01CKY		0.183

*Note: the compound similarity was calculated by RDKIT.