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	Fenchone
	Molecular Formula	C10H16O
	IUPAC Name*	1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
	SMILES	CC1(C2CCC(C2)(C1=O)C)C
	InChI	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
	InChIKey	LHXDLQBQYFFVNW-UHFFFAOYSA-N
	Synonyms	(.+/-.)-Fenchone; 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; 1195-79-5; 214-804-6; CAS-1195-79-5; dl-fenchone; EINECS 214-804-6; Fenchone; fenchone, (+-)-isomer; alpha-Fenchone; 2-Norbornanone, 1,3,3-trimethyl-; Fenchon; 1,3,3-Trimethyl-2-norbornanone; 1,3,3-Trimethyl-2-norcamphanone; CHEBI:4999; MFCD00248429; Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-; NCGC00166292-01; 1,3-Trimethylnorcamphor; NSC 8896; Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-; NSC 122687; 1,3-Trimethyl-2-norbornanone; 1,3-Trimethyl-2-norcamphanone; 2-Norbornanone,3,3-trimethyl-; WLN: L55 A CVTJ B1 D1 D1; 1,3-Trimethylbicyclo[2.2.1]heptan-2-one; Bicyclo[2.2.1]heptan-2-one,3,3-trimethyl-; NSC-8896; iso-Fenchone; fenchan-2-one; NSC-122687; DSSTox_CID_5324; DSSTox_RID_77748; DSSTox_GSID_25324; SCHEMBL57584; 126-21-6; CHEMBL2268554; DTXSID9025324; NSC8896; AMY25685; Tox21_112396; BBL018824; NSC122687; s5934; STK802502; AKOS009158536; LMPR0102120016; VS-06784; DB-017638; DB-070766; F0163; F0164; FT-0604551; FT-0627597; 1.3.3-trimethylbicyclo(2.2.1)heptan-2-one; EN300-54085; C09859; 1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-one; Bicyclo[2.2.1]heptane-2-one,1,3,3-trimethyl; A872224; Q414784; SR-01000945193; SR-01000945193-1; Z804948554; Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (.+/-.)-
	CAS	1195-79-5
	PubChem CID	14525
	ChEMBL ID	CHEMBL2268554

*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: Bicyclic 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:	152.23	ALogp:	2.3
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.618	MDCK Permeability:	0.00002220
Pgp-inhibitor:	0.012	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.654	Plasma Protein Binding (PPB):	76.53%
Volume Distribution (VD):	0.938	Fu:	40.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.906
CYP2C19-inhibitor:	0.447	CYP2C19-substrate:	0.927
CYP2C9-inhibitor:	0.082	CYP2C9-substrate:	0.767
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.551
CYP3A4-inhibitor:	0.083	CYP3A4-substrate:	0.378

ADMET: Excretion

Clearance (CL):

11.416

Half-life (T1/2):

0.66

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.26
Drug-inuced Liver Injury (DILI):	0.095	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.13	Maximum Recommended Daily Dose:	0.106
Skin Sensitization:	0.058	Carcinogencity:	0.348
Eye Corrosion:	0.896	Eye Irritation:	0.932
Respiratory Toxicity:	0.973

*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
ENC002112		0.400			D0H1QY		0.487
ENC001814		0.381			D0V8HA		0.298
ENC005519		0.372			D0U3GL		0.250
ENC000085		0.372			D0L2LS		0.237
ENC001047		0.364			D0Q6NZ		0.234
ENC002662		0.347			D0Z1XD		0.233
ENC000613		0.333			D04DJN		0.222
ENC002337		0.327			D07QKN		0.220
ENC002074		0.327			D09NNA		0.217
ENC002301		0.316			D0A2AJ		0.215

*Note: the compound similarity was calculated by RDKIT.