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-Cedrene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
	SMILES	C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C
	InChI	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
	InChIKey	IRAQOCYXUMOFCW-OSFYFWSMSA-N
	Synonyms	(-)-alpha-cedrene; Cedr-8-ene; ALPHA-CEDRENE; 469-61-4; Cedrene; .alpha.-Cedrene; (-)-cedrene; (-)-.alpha.-Cedrene; 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,(3R,3aS,7S,8aS)-; 50D4A81G8T; [3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene; 11028-42-5; (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene; 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-; Levo-alpha-cedrene; Laevo-alpha-cedrene; UNII-50D4A81G8T; (3R-(3alpha,3Abeta,7beta,8aalpha))-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene; 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-; EINECS 207-418-4; BRN 3196861; (-)- alpha -Cedrene; LEVO-.ALPHA.-CEDRENE; 3-05-00-01095 (Beilstein Handbook Reference); DTXSID0047032; CHEBI:10216; (3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene; ZINC8234283; (1S,2R,5S)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undec-8-ene; MFCD00063003; a-Cedrene 100 microg/mL in Methanol; AKOS030503768; J5.927G; LMPR0103690006; BS-42448; HY-135190; CS-0109773; 469C614; W-108691; Q27108601; (-)-alpha-Cedrene, >=95.0% (sum of enantiomers, GC); (3R,3AS,7S,8AS)-2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULENE; (3R-(3.ALPHA.,3A.BETA.,7.BETA.,8A.ALPHA.))-2,3,4,7,8,8A-HEXAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULENE; 22567-43-7
	CAS	469-61-4
	PubChem CID	6431015
	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: Cedrane and isocedrane se	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:	4.6
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	3
Heavy Atoms:	15	QED Weighted:	0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.526	MDCK Permeability:	0.00001590
Pgp-inhibitor:	0.028	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.947
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	97.37%
Volume Distribution (VD):	1.921	Fu:	2.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.383	CYP1A2-substrate:	0.377
CYP2C19-inhibitor:	0.425	CYP2C19-substrate:	0.844
CYP2C9-inhibitor:	0.59	CYP2C9-substrate:	0.585
CYP2D6-inhibitor:	0.067	CYP2D6-substrate:	0.719
CYP3A4-inhibitor:	0.388	CYP3A4-substrate:	0.316

ADMET: Excretion

Clearance (CL):

8.436

Half-life (T1/2):

0.129

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.243
Drug-inuced Liver Injury (DILI):	0.059	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.079	Maximum Recommended Daily Dose:	0.862
Skin Sensitization:	0.608	Carcinogencity:	0.036
Eye Corrosion:	0.991	Eye Irritation:	0.983
Respiratory Toxicity:	0.883

*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
ENC003109		0.577			D0A2AJ		0.264
ENC002110		0.577			D0V8HA		0.259
ENC003215		0.547			D04SFH		0.239
ENC003097		0.519			D0H1QY		0.228
ENC003477		0.500			D0G6AB		0.226
ENC001893		0.474			D0D2TN		0.226
ENC002998		0.439			D0I2SD		0.225
ENC001172		0.424			D04GJN		0.225
ENC001834		0.390			D0B4RU		0.221
ENC002392		0.390			D0K0EK		0.220

*Note: the compound similarity was calculated by RDKIT.