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	Ascochitine
	Molecular Formula	C15H16O5
	IUPAC Name*	3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
	SMILES	CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C
	InChI	InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)/t7-/m0/s1
	InChIKey	DZBCEUTUWOWUDY-ZETCQYMHSA-N
	Synonyms	Ascochitine; Ascochitin; 3615-05-2; NSC114344; CO17L3VWWJ; Aschchitine from B624868 K051; NSC-114344; Ascochytin; 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-; 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-; 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-; UNII-CO17L3VWWJ; CHEMBL1964740; DTXSID80957563; CHEBI:172513; ZINC1704485; NSC 114344; NCI60_000318; Q27275562; 3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid; 3-(Butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid; 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3-SEC-BUTYL-8-HYDROXY-4-METHYL-6-OXO-, (S)-(-)-
	CAS	3615-05-2
	PubChem CID	73486
	ChEMBL ID	CHEMBL1964740

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Salicylic acid and deriva	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:	276.28	ALogp:	2.1
HBD:	2	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	2
Heavy Atoms:	20	QED Weighted:	0.891

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.09	MDCK Permeability:	0.00000709
Pgp-inhibitor:	0.001	Pgp-substrate:	0.175
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.035	Plasma Protein Binding (PPB):	95.29%
Volume Distribution (VD):	0.973	Fu:	5.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.741	CYP1A2-substrate:	0.573
CYP2C19-inhibitor:	0.105	CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.578	CYP2C9-substrate:	0.124
CYP2D6-inhibitor:	0.743	CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.103	CYP3A4-substrate:	0.095

ADMET: Excretion

Clearance (CL):

1.162

Half-life (T1/2):

0.895

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.416
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.425	Maximum Recommended Daily Dose:	0.245
Skin Sensitization:	0.22	Carcinogencity:	0.711
Eye Corrosion:	0.003	Eye Irritation:	0.32
Respiratory Toxicity:	0.93

*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
ENC005371		0.683			D0G5UB		0.256
ENC003256		0.407			D07JGT		0.253
ENC005100		0.403			D0O6KE		0.253
ENC002605		0.384			D06FVX		0.248
ENC005367		0.364			D07UXP		0.247
ENC006097		0.359			D0A5SE		0.242
ENC002326		0.357			D0WY9N		0.237
ENC004131		0.357			D0Z3DY		0.226
ENC001445		0.344			D0QD1G		0.223
ENC000945		0.342			D0Z1WA		0.222

*Note: the compound similarity was calculated by RDKIT.