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	(-)-gamma-Cadinene
	Molecular Formula	C15H24
	IUPAC Name*	(1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
	SMILES	CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C
	InChI	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1
	InChIKey	WRHGORWNJGOVQY-RBSFLKMASA-N
	Synonyms	(-)-gamma-cadinene; GAMMA-CADINENE; 1460-97-5; 2GHT32E0JU; 39029-41-9; gamma-Cadinene, (-)-; (1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; UNII-2GHT32E0JU; g-Cadinene; D-g-Cadinene; (+)-g-Cadinene; (?)-gamma-Cadinene; Racemic gamma Cadinene; trans- .gamma.-Cadinene; CHEBI:63203; DTXSID301017689; .GAMMA.-CADINENE, (-)-; CADINENE, .GAMMA.-, (-)-; (1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene; C19738; 1BETA,6ALPHA,7BETAH-CADINA-4,10(15)-DIENE; Q27132466; 1.BETA.,6.ALPHA.,7.BETA.H-CADINA-4,10(15)-DIENE; [1R,(-)]-1,2,3,4,4aalpha,5,6,8abeta-Octahydro-7-methyl-4-methylene-1-isopropylnaphthalene; 1,2,3,4,4a,5,6,8a-Octahydro-7-methyl-4-methylene-1-(1-methylethyl)-(1S,4aR,8aR)-Naphthalene; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1alpha,4abeta,8aalpha)-
	CAS	1460-97-5
	PubChem CID	92313
	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:	4.3
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:	-4.449	MDCK Permeability:	0.00001600
Pgp-inhibitor:	0.085	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.813
30% Bioavailability (F30%):	0.054

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.189	Plasma Protein Binding (PPB):	94.60%
Volume Distribution (VD):	2.702	Fu:	3.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.867	CYP1A2-substrate:	0.654
CYP2C19-inhibitor:	0.424	CYP2C19-substrate:	0.924
CYP2C9-inhibitor:	0.615	CYP2C9-substrate:	0.385
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.209
CYP3A4-inhibitor:	0.295	CYP3A4-substrate:	0.521

ADMET: Excretion

Clearance (CL):

7.002

Half-life (T1/2):

0.152

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.248
Drug-inuced Liver Injury (DILI):	0.549	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.1	Maximum Recommended Daily Dose:	0.067
Skin Sensitization:	0.042	Carcinogencity:	0.084
Eye Corrosion:	0.052	Eye Irritation:	0.37
Respiratory Toxicity:	0.224

*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
ENC002227		1.000			D04CSZ		0.321
ENC004008		0.673			D02KIU		0.227
ENC002223		0.577			D0V2JK		0.223
ENC002224		0.577			D04ATM		0.222
ENC000831		0.577			D0K5WS		0.214
ENC002017		0.527			D0A2AJ		0.213
ENC000762		0.489			D04GJN		0.211
ENC000763		0.489			D06JPB		0.210
ENC002199		0.464			D00YWP		0.210
ENC000339		0.464			D0O1UZ		0.209

*Note: the compound similarity was calculated by RDKIT.