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	beta-Cedrene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane
	SMILES	C[C@@H]1CC[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C
	InChI	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1
	InChIKey	DYLPEFGBWGEFBB-OSFYFWSMSA-N
	Synonyms	beta-Cedrene; 546-28-1; (+)-beta-Cedrene; .beta.-Cedrene; (+)-.beta.-Cedrene; 6QL7ERD5Q1; 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aS,7S,8aS)-; (+)-beta-Funebrene; Cedr-8(15)-ene; (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane; (3R,3aS,7S,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene; 1H-3a,7-Methanoazulene,octahydro-3,8,8-trimethyl-6-methylene-,(3R,3aS,7S,8aS)-; 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-; 1H-3A,7-METHANOAZULENE, OCTAHYDRO-3,8,8-TRIMETHYL-6-METHYLENE-, (3R-(3.ALPHA.,3A.BETA.,7.BETA.,8A.ALPHA.))-; EINECS 208-898-8; (+)- beta -Cedrene; UNII-6QL7ERD5Q1; DTXSID40883435; MFCD00270433; ZINC59778864; AKOS015896901; 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R-(3alpha,3abeta,7beta,8aalpha))-; (+)-beta-Cedrene, >=95.0% (sum of enantiomers, GC); (3R-(3alpha,3Abeta,7beta,8aalpha))-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene
	CAS	546-28-1
	PubChem CID	11106485
	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:	4.9
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:	-4.573	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.923
30% Bioavailability (F30%):	0.864

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.228	Plasma Protein Binding (PPB):	82.71%
Volume Distribution (VD):	0.809	Fu:	16.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.372	CYP1A2-substrate:	0.299
CYP2C19-inhibitor:	0.254	CYP2C19-substrate:	0.851
CYP2C9-inhibitor:	0.334	CYP2C9-substrate:	0.265
CYP2D6-inhibitor:	0.054	CYP2D6-substrate:	0.691
CYP3A4-inhibitor:	0.263	CYP3A4-substrate:	0.26

ADMET: Excretion

Clearance (CL):

13.3

Half-life (T1/2):

0.061

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.244
Drug-inuced Liver Injury (DILI):	0.234	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.715	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.124	Carcinogencity:	0.472
Eye Corrosion:	0.92	Eye Irritation:	0.925
Respiratory Toxicity:	0.953

*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		1.000			D04VIS		0.267
ENC003097		0.673			D0D2VS		0.259
ENC001831		0.577			D04SFH		0.253
ENC002998		0.577			D0H1QY		0.250
ENC001893		0.527			D0L2LS		0.247
ENC001172		0.474			D0Z1XD		0.244
ENC003477		0.474			D0I2SD		0.239
ENC003096		0.474			D0V8HA		0.237
ENC003215		0.464			D0F1UL		0.235
ENC002267		0.458			D0G8BV		0.235

*Note: the compound similarity was calculated by RDKIT.