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	Radicinin
	Molecular Formula	C12H12O5
	IUPAC Name*	(2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
	SMILES	C/C=C/C1=CC2=C(C(=O)[C@H]([C@@H](O2)C)O)C(=O)O1
	InChI	InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1
	InChIKey	SDKXGAICTNHFCN-DCJAWTJCSA-N
	Synonyms	Radicinin; Stemphylone; 10088-95-6; NSC118343; G01Z2N575M; (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione; NSC-118343; 1402-20-6; Radicinin (VAN); MLS002706791; NSC 118343; UNII-G01Z2N575M; CCRIS 8483; RADICININ [MI]; 2,3-Dihydro-3-alpha-hydroxy-2-beta-methyl-7-propenyl-4H,5H-pyrano(4,3-b)pyran-4,5-dione; SCHEMBL1531040; SCHEMBL1531042; CHEMBL1994984; DTXSID70871946; CHEBI:183741; ZINC101123832; 4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,3-dihydro-3-alpha-hydroxy-2-beta-methyl-7-propenyl-; 2,5H-pyrano[4,3-b]pyran-4,5-dione; HY-113816; CS-0062918; WLN: T66 BVO GO JV&TJ D1U2 H1 IQ; Q27278392; (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[4,3-b]pyran-4,5-dione; 4H,3-b]pyran-4,5-dione, 2,3-dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl-; (2S,3S)-3-hydroxy-2-methyl-7-((E)-prop-1-en-1-yl)-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione; (2S,3S)-3-Hydroxy-2-methyl-7-[(1E)-prop-1-en-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione; 2H-PYRAN-5-CARBOXYLIC ACID, 3,4-DIHYDRO-3-HYDROXY-6-(2-HYDROXY-1,3-PENTADIENYL)-2-METHYL-4-OXO-, .DELTA.-LACTONE; 4H,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-(1-propenyl)-, [2S-[2.alpha.,3.beta.,7(E)]]-; 4H,5H-PYRANO(4,3-B)PYRAN-4,5-DIONE, 2,3-DIHYDRO-3-HYDROXY-2-METHYL-7-((1E)-1-PROPEN-1-YL)-, (2S,3S)-
	CAS	10088-95-6
	PubChem CID	5381458
	ChEMBL ID	CHEMBL1994984

*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: Aryl alkyl ketones	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:	236.22	ALogp:	1.1
HBD:	1	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	72.8	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.798

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.789	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.191	Pgp-substrate:	0.084
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.848

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.129	Plasma Protein Binding (PPB):	76.05%
Volume Distribution (VD):	0.689	Fu:	23.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.883	CYP1A2-substrate:	0.718
CYP2C19-inhibitor:	0.112	CYP2C19-substrate:	0.59
CYP2C9-inhibitor:	0.054	CYP2C9-substrate:	0.906
CYP2D6-inhibitor:	0.069	CYP2D6-substrate:	0.857
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.196

ADMET: Excretion

Clearance (CL):

1.482

Half-life (T1/2):

0.292

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.846
Drug-inuced Liver Injury (DILI):	0.969	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.108	Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.163	Carcinogencity:	0.428
Eye Corrosion:	0.004	Eye Irritation:	0.037
Respiratory Toxicity:	0.413

*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
ENC004981		0.614			D03KXY		0.213
ENC004982		0.552			D0K7LU		0.203
ENC002796		0.400			D03TGJ		0.190
ENC004404		0.364			D0AZ8C		0.190
ENC006074		0.343			D07MGA		0.189
ENC004363		0.333			D0YX4S		0.188
ENC004991		0.333			D0G6AB		0.187
ENC002384		0.328			D0R2KF		0.183
ENC002669		0.328			D0C1SF		0.181
ENC004881		0.323			D0CL9S		0.179

*Note: the compound similarity was calculated by RDKIT.