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	Asperenone
	Molecular Formula	C20H22O
	IUPAC Name*	(4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one
	SMILES	CCC(=O)/C=C/C=C/C(=C/C=C/C=C/C1=CC=CC=C1)/C
	InChI	InChI=1S/C20H22O/c1-3-20(21)17-11-10-13-18(2)12-6-4-7-14-19-15-8-5-9-16-19/h4-17H,3H2,1-2H3/b6-4+,13-10+,14-7+,17-11+,18-12+
	InChIKey	KMNUJIARVHVQCF-SVCWYOIUSA-N
	Synonyms	Asperenone; Asperenon; Asperenone-; 85FRC9R4ED; 18810-05-4; 4,6,8,10,12-Tridecapentaen-3-one, 8-methyl-13-phenyl-, (all-E)-; (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one; 8-Methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-one; 4,6,8,10,12-Tridecapentaen-3-one, 8-methyl-13-phenyl-; (All-E)-8-methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-one; (4E,6E,8E,10E,12E)-8-Methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-one; (4E,6E,8E,10E,12E)-8-Methyl-13-phenyl-trideca-4,6,8,10,12-pentaen-3-one; (4E,6E,8E,10E,12E)-8-Methyl-13-phenyltrideca-4,6,8,10,12-pentaene-3-one; 4,6,8,10,12-Tridecapentaen-3-one, 8-methyl-13-phenyl-, (4E,6E,8E,10E,12E)-; UNII-85FRC9R4ED; SCHEMBL5693248; SCHEMBL5693250; CHEBI:133813; 8-Methyl-13-phenyl-4,6,8,10,12-tridecapenten-3-one; (4E,6E,8E,10E,12E)-8-Methyl-13-phenyl-4,6,8,10,12-tridecapentaen-3-one #; 178740-27-7
	CAS	18810-05-4
	PubChem CID	5368642
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Styrenes Direct Parent: Styrenes	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:	278.4	ALogp:	5.7
HBD:	0	HBA:	1
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	21	QED Weighted:	0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.952	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.107	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.032	20% Bioavailability (F20%):	0.079
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.232	Plasma Protein Binding (PPB):	98.62%
Volume Distribution (VD):	0.455	Fu:	2.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.886	CYP1A2-substrate:	0.214
CYP2C19-inhibitor:	0.947	CYP2C19-substrate:	0.145
CYP2C9-inhibitor:	0.823	CYP2C9-substrate:	0.996
CYP2D6-inhibitor:	0.82	CYP2D6-substrate:	0.956
CYP3A4-inhibitor:	0.918	CYP3A4-substrate:	0.118

ADMET: Excretion

Clearance (CL):

1.839

Half-life (T1/2):

0.195

ADMET: Toxicity

hERG Blockers:	0.438	Human Hepatotoxicity (H-HT):	0.093
Drug-inuced Liver Injury (DILI):	0.403	AMES Toxicity:	0.315
Rat Oral Acute Toxicity:	0.022	Maximum Recommended Daily Dose:	0.594
Skin Sensitization:	0.936	Carcinogencity:	0.745
Eye Corrosion:	0.101	Eye Irritation:	0.977
Respiratory Toxicity:	0.463

*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
ENC000023		0.391			D01ZJK		0.379
ENC001616		0.386			D03KOZ		0.297
ENC001091		0.379			D0L1WV		0.267
ENC001443		0.360			D0T3NY		0.263
ENC001615		0.328			D0B7OD		0.263
ENC002836		0.316			D0B1IP		0.250
ENC004807		0.315			D0X9RY		0.250
ENC002787		0.309			D05OFX		0.250
ENC001736		0.300			D07ONP		0.247
ENC001523		0.299			D02IOH		0.242

*Note: the compound similarity was calculated by RDKIT.