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	Isochromophilone V
	Molecular Formula	C19H23ClO4
	IUPAC Name*	(7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
	SMILES	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H](C2=CO1)O)(C)O)Cl
	InChI	InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19+/m0/s1
	InChIKey	ZFOBGKZKFOAYTR-ZZSXOZOGSA-N
	Synonyms	Isochromophilone V; 167355-56-8; (7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one; 6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7,8-dihydroxy-7-methyl; CHEMBL5085301
	CAS	167355-56-8
	PubChem CID	6451017
	ChEMBL ID	CHEMBL5085301

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaphilones Subclass: No Rank at Level Subclass Direct Parent: Azaphilones	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:	350.8	ALogp:	3.2
HBD:	2	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	2
Heavy Atoms:	24	QED Weighted:	0.744

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.603	MDCK Permeability:	0.00002020
Pgp-inhibitor:	0.001	Pgp-substrate:	0.026
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.853	Plasma Protein Binding (PPB):	88.25%
Volume Distribution (VD):	2.371	Fu:	12.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.936	CYP1A2-substrate:	0.606
CYP2C19-inhibitor:	0.879	CYP2C19-substrate:	0.385
CYP2C9-inhibitor:	0.802	CYP2C9-substrate:	0.8
CYP2D6-inhibitor:	0.897	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.894	CYP3A4-substrate:	0.328

ADMET: Excretion

Clearance (CL):

1.556

Half-life (T1/2):

0.423

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.484
Drug-inuced Liver Injury (DILI):	0.803	AMES Toxicity:	0.95
Rat Oral Acute Toxicity:	0.978	Maximum Recommended Daily Dose:	0.984
Skin Sensitization:	0.931	Carcinogencity:	0.913
Eye Corrosion:	0.015	Eye Irritation:	0.8
Respiratory Toxicity:	0.972

*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
ENC005435		0.819			D0B1IP		0.196
ENC005436		0.819			D05QDC		0.196
ENC005437		0.781			D0H6VY		0.190
ENC002178		0.744			D0E9KA		0.187
ENC001875		0.600			D0S7WX		0.186
ENC001841		0.581			D0Z1WA		0.186
ENC002612		0.581			D0C1SF		0.183
ENC005878		0.551			D0G3PI		0.183
ENC005844		0.551			D02DGU		0.183
ENC002010		0.543			D00DKK		0.183

*Note: the compound similarity was calculated by RDKIT.