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	Monocerin
	Molecular Formula	C16H20O6
	IUPAC Name*	(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
	SMILES	CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC
	InChI	InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
	InChIKey	VAYQNUBOZLPGDH-OLXJLDBKSA-N
	Synonyms	Monocerin; 30270-60-1; (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one; CHEMBL488513; G7C424U3DJ; CHEBI:70148; (+)-MONOCERIN; MONOCERIN, (+)-; UNII-G7C424U3DJ; MEGxm0_000272; ACon0_000652; ACon1_001243; DTXSID70184361; HY-N6294; ZINC4098447; BDBM50335899; MFCD08274586; AKOS030213206; NCGC00169540-01; 5H-Furo(3,2-c)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S-(2alpha,3abeta,9bbeta))-; CS-0033374; C09953; Q2899189; BRD-K31616759-001-01-2; (2'E,4'S,7'R)-2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)VERRUCARIN A; (2S,3AR,9BR)-2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE; 5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE, 2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-, (2S,3AR,9BR)-; VERRUCARIN A, 2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)-, (2'E,4'S,7'R)-
	CAS	30270-60-1
	PubChem CID	92267
	ChEMBL ID	CHEMBL488513

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 2-benzopyrans Direct Parent: 2-benzopyrans	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:	308.33	ALogp:	2.9
HBD:	1	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.86

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.761	MDCK Permeability:	0.00002800
Pgp-inhibitor:	0.116	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.506	Plasma Protein Binding (PPB):	91.11%
Volume Distribution (VD):	0.739	Fu:	5.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.197	CYP1A2-substrate:	0.882
CYP2C19-inhibitor:	0.242	CYP2C19-substrate:	0.878
CYP2C9-inhibitor:	0.353	CYP2C9-substrate:	0.815
CYP2D6-inhibitor:	0.044	CYP2D6-substrate:	0.492
CYP3A4-inhibitor:	0.484	CYP3A4-substrate:	0.315

ADMET: Excretion

Clearance (CL):

5.897

Half-life (T1/2):

0.395

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.539
Drug-inuced Liver Injury (DILI):	0.656	AMES Toxicity:	0.362
Rat Oral Acute Toxicity:	0.132	Maximum Recommended Daily Dose:	0.535
Skin Sensitization:	0.747	Carcinogencity:	0.627
Eye Corrosion:	0.004	Eye Irritation:	0.23
Respiratory Toxicity:	0.752

*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
ENC003801		1.000			D0L1JW		0.318
ENC003612		1.000			D04TDQ		0.304
ENC003205		0.776			D0D4HN		0.281
ENC005388		0.771			D0F7CS		0.277
ENC003791		0.722			D09PJX		0.263
ENC002527		0.722			D06GCK		0.262
ENC003705		0.722			D02LZB		0.259
ENC005556		0.557			D0G4KG		0.253
ENC004992		0.434			D02DKD		0.248
ENC005163		0.425			D09DHY		0.248

*Note: the compound similarity was calculated by RDKIT.