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-PHELLANDRENE
	Molecular Formula	C10H16
	IUPAC Name*	2-methyl-5-propan-2-ylcyclohexa-1,3-diene
	SMILES	CC1=CCC(C=C1)C(C)C
	InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
	InChIKey	OGLDWXZKYODSOB-UHFFFAOYSA-N
	Synonyms	ALPHA-PHELLANDRENE; 99-83-2; p-Mentha-1,5-diene; Menthadiene; 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-; alpha-Fellandrene; Dihydro-p-cymene; 5-Isopropyl-2-methyl-1,3-cyclohexadiene; .alpha.-Phellandrene; (-)-5-Isopropyl-2-methyl-1,3-cyclohexadiene; 4-Isopropyl-1-methyl-1,5-cyclohexadiene; 2-Methyl-5-isopropyl-1,3-cyclohexadiene; PHELLANDRENE; Phellandrene, alpha-; 2-methyl-5-propan-2-ylcyclohexa-1,3-diene; FEMA No. 2856; alpha Phellandrene; 1-Isopropyl-4-methyl-2,4-cyclohexadiene; 1-Methyl-4-isopropyl-1,5-cyclohexadiene; 5-isopropyl-2-methylcyclohexa-1,3-diene; 2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene; (-)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene; alpha-Phellandrene, stabilized; 5-isopropyl-2-methyl-cyclohexa-1,3-diene; a-phellandrene; CHEBI:50035; NSC1842; 49JV13XE39; 1329-99-3; 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene; 1-phellandrene; alpha-Phellandrene (natural); HSDB 1130; EINECS 202-792-5; BRN 1280394; UNII-49JV13XE39; alpha-Phellandren; .alpha.-Fellandrene; 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-; PHELLANDRENE,ALPHA; .ALPHA. PHELLANDRENE; DSSTox_CID_27593; DSSTox_RID_82440; DSSTox_GSID_47593; 3-05-00-00342 (Beilstein Handbook Reference); ALPHA-PHELLANDRENE [FCC]; CHEMBL3188459; DTXSID4047593; FEMA 2856; FERRICORTHOPHOSPHATEHYDRATE; ALPHA-PHELLANDRENE [HSDB]; .RHO.-MENTHA-1,5-DIENE; .ALPHA.-PHELLANDRENE [MI]; AMY22322; NSC-1842; .ALPHA.-PHELLANDRENE [FHFI]; Tox21_302550; MFCD00040419; (+/-)-.ALPHA.-PHELLANDRENE; AKOS015913085; CAS-99-83-2; .ALPHA.-PHELLANDRENE, (+/-)-; 2-Methyl-5-isopropyl-1,3-cyclohexadien; NCGC00256667-01; AS-75606; alpha-Phellandrene, natural, >=85%, FG; DB-070271; FT-0607984; M0051; E77746; (+/-)-alpha-Phellandrene 100 microg/mL in Methanol; Q19606345
	CAS	99-83-2
	PubChem CID	7460
	ChEMBL ID	CHEMBL3188459

*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:	3.2
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:	-4.383	MDCK Permeability:	0.00002390
Pgp-inhibitor:	0.001	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.146

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.835	Plasma Protein Binding (PPB):	92.01%
Volume Distribution (VD):	2.963	Fu:	7.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.258	CYP1A2-substrate:	0.471
CYP2C19-inhibitor:	0.178	CYP2C19-substrate:	0.93
CYP2C9-inhibitor:	0.142	CYP2C9-substrate:	0.337
CYP2D6-inhibitor:	0.059	CYP2D6-substrate:	0.832
CYP3A4-inhibitor:	0.274	CYP3A4-substrate:	0.639

ADMET: Excretion

Clearance (CL):

12.66

Half-life (T1/2):

0.617

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.76
Drug-inuced Liver Injury (DILI):	0.014	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.038	Maximum Recommended Daily Dose:	0.723
Skin Sensitization:	0.94	Carcinogencity:	0.344
Eye Corrosion:	0.183	Eye Irritation:	0.957
Respiratory Toxicity:	0.855

*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
ENC000383		0.421			D06GIP		0.244
ENC003463		0.390			D0A3HB		0.196
ENC001809		0.390			D0X0RI		0.192
ENC005117		0.358			D04CSZ		0.191
ENC002264		0.333			D01PJR		0.185
ENC001837		0.333			D0YQ5L		0.179
ENC000872		0.333			D06IXT		0.177
ENC001308		0.288			D0R1QE		0.175
ENC000197		0.286			D0U3DU		0.169
ENC000520		0.286			D08KVZ		0.164

*Note: the compound similarity was calculated by RDKIT.