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-Campholenal
	Molecular Formula	C10H16O
	IUPAC Name*	2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
	SMILES	CC1=CC[C@@H](C1(C)C)CC=O
	InChI	InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1
	InChIKey	OGCGGWYLHSJRFY-SECBINFHSA-N
	Synonyms	alpha-Campholenal; 4501-58-0; 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde; (R)-(+)-campholenic aldehyde; [(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde; (+)-campholenic aldehyde; (R)-alpha-campholenaldehyde; FEMA No. 3592; 3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (1R)-; CHEBI:49150; 75LU5216DI; (R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde; 3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (R)-; alpha-Campholene aldehyde; (R)-2,2,3-Trimethylcyclopent-3-ene-1-acetaldehyde; (R)-.alpha.-Campholenic aldehyde; ((1R)-2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ACETALDEHYDE; Campholenal, alpha-; (R)--campholenaldehyde; (+)-CAMPHOLENAL; Campholenaldehyde, alpha-; (R)-2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehyde; DSSTox_CID_24756; DSSTox_RID_80449; DSSTox_GSID_44756; (+)-CAMPHOLENALDEHYDE; UNII-75LU5216DI; CAMPHOLENAL, .ALPHA.-; CHEMBL3184714; DTXSID3044756; SCHEMBL15316770; (+)-(R)-CAMPHOLENALDEHYDE; ZINC1063075; EINECS 224-815-8; Tox21_301648; AKOS006239754; (+)-.ALPHA.-CAMPHOLENALDEHYDE; 2,2,3-Trimethyl-3-cyclopentacetaldehyde; NCGC00256080-01; (+)-.ALPHA.-CAMPHOLENIC ALDEHYDE; CAS-4501-58-0; AI3-23129; (+)-(R)-.ALPHA.-CAMPHOLENIC ALDEHYDE; EC 224-815-8; EN300-6770905; Q27121498; 2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde, (R)-; Z1198153130; 2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE [FHFI]
	CAS	4501-58-0
	PubChem CID	1252759
	ChEMBL ID	CHEMBL3184714

*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: Monocyclic 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:	1.9
HBD:	0	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.5	MDCK Permeability:	0.00001880
Pgp-inhibitor:	0.009	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.242
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.97	Plasma Protein Binding (PPB):	54.36%
Volume Distribution (VD):	2.69	Fu:	46.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.137	CYP1A2-substrate:	0.377
CYP2C19-inhibitor:	0.084	CYP2C19-substrate:	0.805
CYP2C9-inhibitor:	0.032	CYP2C9-substrate:	0.702
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.463
CYP3A4-inhibitor:	0.037	CYP3A4-substrate:	0.273

ADMET: Excretion

Clearance (CL):

8.743

Half-life (T1/2):

0.364

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.065
Drug-inuced Liver Injury (DILI):	0.033	AMES Toxicity:	0.064
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.457
Skin Sensitization:	0.955	Carcinogencity:	0.569
Eye Corrosion:	0.993	Eye Irritation:	0.989
Respiratory Toxicity:	0.94

*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
ENC000847		0.327			D0H1QY		0.208
ENC000153		0.302			D0U4VT		0.174
ENC000574		0.302			D0Q4XQ		0.170
ENC000636		0.289			D05OQJ		0.167
ENC001898		0.261			D0K7LU		0.164
ENC000328		0.261			D08BYK		0.164
ENC000704		0.250			D09JBP		0.163
ENC000146		0.250			D0B4RU		0.163
ENC000830		0.250			D0A2AJ		0.162
ENC001827		0.250			D0H6VY		0.161

*Note: the compound similarity was calculated by RDKIT.