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 IV
	Molecular Formula	C21H27ClO5
	IUPAC Name*	[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
	SMILES	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O)Cl
	InChI	InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1
	InChIKey	MMOJJYPBNVVCGY-CTQGMABPSA-N
	Synonyms	Isochromophilone IV; 167173-90-2; [(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate; 6H-2-Benzopyran-6-one, 5-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl; ZINC33985684; NCGC00380255-01; 3-[(1E,3E,5S)-3,5-Dimethyl-1,3-heptadienyl]-5-chloro-7-methyl-7alpha-hydroxy-8alpha-acetoxy-1,7,8,8aalpha-tetrahydro-6H-2-benzopyran-6-one; NCGC00380255-01_C21H27ClO5_6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-, (7R,8R,8aR)-
	CAS	167173-90-2
	PubChem CID	6451122
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Cyclohexenones	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:	394.9	ALogp:	4.1
HBD:	1	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	72.8	Aromatic Rings:	2
Heavy Atoms:	27	QED Weighted:	0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.573	MDCK Permeability:	0.00001670
Pgp-inhibitor:	0.094	Pgp-substrate:	0.373
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.038
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.632	Plasma Protein Binding (PPB):	94.47%
Volume Distribution (VD):	2.73	Fu:	8.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.43	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.354	CYP2C19-substrate:	0.804
CYP2C9-inhibitor:	0.277	CYP2C9-substrate:	0.094
CYP2D6-inhibitor:	0.219	CYP2D6-substrate:	0.104
CYP3A4-inhibitor:	0.864	CYP3A4-substrate:	0.564

ADMET: Excretion

Clearance (CL):

4.617

Half-life (T1/2):

0.831

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.328
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.904
Rat Oral Acute Toxicity:	0.854	Maximum Recommended Daily Dose:	0.983
Skin Sensitization:	0.93	Carcinogencity:	0.347
Eye Corrosion:	0.92	Eye Irritation:	0.907
Respiratory Toxicity:	0.971

*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
ENC001871		1.000			D05QDC		0.225
ENC001875		0.744			D0G3PI		0.224
ENC005596		0.742			D00DKK		0.224
ENC005595		0.729			D02DGU		0.224
ENC005432		0.586			D0B1IP		0.224
ENC001884		0.558			D0S7WX		0.217
ENC002178		0.548			D0E9KA		0.213
ENC001876		0.511			D02CNR		0.211
ENC001841		0.500			D0H2MO		0.210
ENC005594		0.480			D0V2JK		0.207

*Note: the compound similarity was calculated by RDKIT.