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-Phellandrene
	Molecular Formula	C10H16
	IUPAC Name*	3-methylidene-6-propan-2-ylcyclohexene
	SMILES	CC(C)C1CCC(=C)C=C1
	InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
	InChIKey	LFJQCDVYDGGFCH-UHFFFAOYSA-N
	Synonyms	BETA-PHELLANDRENE; 555-10-2; p-Mentha-1(7),2-diene; 2-p-Menthadiene; 3-Isopropyl-6-methylenecyclohex-1-ene; .beta.-Phellandrene; Cyclohexene, 3-methylene-6-(1-methylethyl)-; 3-Methylene-6-(1-methylethyl)cyclohexene; PHELLANDRENE, BETA; 3-Isopropyl-6-methylene-1-cyclohexene; 4-Isopropyl-1-methylene-2-cyclohexene; 3-methylidene-6-propan-2-ylcyclohexene; beta-Phellandren; CHEBI:48741; 3-methylidene-6-(propan-2-yl)cyclohex-1-ene; NSC-53044; 2KK225M001; b-phellandrene; UNII-2KK225M001; HSDB 4080; beta -phellandrene; EINECS 209-081-9; NSC 53044; Phellandrene, .beta.; Epitope ID:123895; 3-METHYLIDENE-6-PROPAN-2-YL-CYCLOHEXENE; CHEMBL444254; BETA-PHELLANDRENE [HSDB]; DTXSID4052215; .BETA.-PHELLANDRENE [MI]; 3-Isopropyl-6-methylenecyclohexene; HY-N8573; NSC53044; (+/-)-.BETA.-PHELLANDRENE; AKOS016008994; 3-Isopropyl-6-methylene-1-cyclohexene #; 3-Methylene-6-(1-methylethyl)-Cyclohexene; 3-methylene-6-(1-methylethenyl)-cyclohexane; CS-0148637; C19818; EN300-2528048; Q19606727
	CAS	555-10-2
	PubChem CID	11142
	ChEMBL ID	CHEMBL444254

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Menthane monoterpenoids	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:	136.23	ALogp:	3.4
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.382	MDCK Permeability:	0.00002850
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.969	Plasma Protein Binding (PPB):	89.57%
Volume Distribution (VD):	2.149	Fu:	8.47%

ADMET: Metabolism

CYP1A2-inhibitor:	0.409	CYP1A2-substrate:	0.38
CYP2C19-inhibitor:	0.142	CYP2C19-substrate:	0.866
CYP2C9-inhibitor:	0.211	CYP2C9-substrate:	0.347
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.653
CYP3A4-inhibitor:	0.166	CYP3A4-substrate:	0.567

ADMET: Excretion

Clearance (CL):

11.289

Half-life (T1/2):

0.479

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.269
Drug-inuced Liver Injury (DILI):	0.192	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.045	Maximum Recommended Daily Dose:	0.83
Skin Sensitization:	0.93	Carcinogencity:	0.874
Eye Corrosion:	0.3	Eye Irritation:	0.906
Respiratory Toxicity:	0.911

*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
ENC002234		0.511			D04CSZ		0.217
ENC000196		0.421			D0P4MT		0.188
ENC000872		0.400			D0Z8SF		0.174
ENC002264		0.400			D0D2VS		0.173
ENC001809		0.344			D06PSS		0.167
ENC003463		0.344			D06GIP		0.167
ENC003090		0.333			D0TY5N		0.164
ENC000165		0.302			D03DVJ		0.160
ENC000763		0.302			D01CKY		0.157
ENC000762		0.302			D0A6CQ		0.156

*Note: the compound similarity was calculated by RDKIT.