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-Gurjunene
	Molecular Formula	C15H24
	IUPAC Name*	1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
	SMILES	CC1CCC(C=C2C1CCC2C)C(=C)C
	InChI	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3
	InChIKey	DUYRYUZIBGFLDD-UHFFFAOYSA-N
	Synonyms	gamma-Gurjunene; 1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene; 1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene; 22567-17-5; 1.beta.,4.beta.H,10.beta.H-Guaia-5,11-diene; (+)-gamma-Gurjunene; Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,3a.beta.,4.alpha.,7.beta.)]-; EINECS 245-084-1; .gamma.-Gurjunene; 915104-82-4; DTXSID80275870; CHEBI:178033; (1R-(1alpha,3Abeta,4alpha,7beta))-1,2,3,3a,4,5,6,7-octahydro-7-isopropenyl-1,4-dimethylazulene; FT-0699685; Q67880022; 7-Isopropenyl-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulene #; 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene; Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1R,3aR,4R,7R)-
	CAS	22567-17-5
	PubChem CID	90805
	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:	5.3
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:	-4.447	MDCK Permeability:	0.00001370
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.721
30% Bioavailability (F30%):	0.673

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.936	Plasma Protein Binding (PPB):	95.05%
Volume Distribution (VD):	4.65	Fu:	2.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.617	CYP1A2-substrate:	0.893
CYP2C19-inhibitor:	0.242	CYP2C19-substrate:	0.919
CYP2C9-inhibitor:	0.454	CYP2C9-substrate:	0.485
CYP2D6-inhibitor:	0.111	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.823	CYP3A4-substrate:	0.556

ADMET: Excretion

Clearance (CL):

10.266

Half-life (T1/2):

0.042

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.142
Drug-inuced Liver Injury (DILI):	0.428	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.105	Maximum Recommended Daily Dose:	0.149
Skin Sensitization:	0.023	Carcinogencity:	0.493
Eye Corrosion:	0.005	Eye Irritation:	0.212
Respiratory Toxicity:	0.484

*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
ENC001295		0.414			D0S3WH		0.244
ENC001619		0.390			D0N6FH		0.228
ENC003090		0.390			D0R2KY		0.227
ENC000839		0.390			D07BSQ		0.221
ENC000808		0.367			D0B4RU		0.221
ENC000567		0.346			D0T7ZQ		0.218
ENC000411		0.346			D0Y5ZA		0.212
ENC001321		0.344			D04SFH		0.211
ENC003084		0.344			D0I2SD		0.211
ENC002340		0.323			D0V2JK		0.211

*Note: the compound similarity was calculated by RDKIT.