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	Monascorubrin
	Molecular Formula	C23H26O5
	IUPAC Name*	(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
	SMILES	CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
	InChI	InChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+/t23-/m1/s1
	InChIKey	IIPVSGPTPPURBD-HAOIVFDCSA-N
	Synonyms	Monascorubrin; Monasred; 13283-90-4; PRW98QJ428; (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione; CCRIS 7225; UNII-PRW98QJ428; CHEMBL1215464; CHEBI:156408; DTXSID101037235; HY-N8492; ZINC58568858; 2H-Furo(3,2-g)(2)benzopyran-2,9(9aH)-dione, 9a-methyl-3-(1-oxooctyl)-6-(1-propenyl)-, (R-(E))-; CS-0144836; Q27286726; (9AR)-9A-METHYL-3-(1-OXOOCTYL)-6-(1E)-1-PROPEN-1-YL-2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(9AH)-DIONE; (9aR)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H-furo[3,2-g][2]benzopyran-2,9(9aH)-dione; (9aR)-9a-methyl-3-octanoyl-6-[(1E)-prop-1-en-1-yl]-2H-furo[3,2-g]isochromene-2,9(9aH)-dione; 2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(9AH)-DIONE, 9A-METHYL-3-(1-OXOOCTYL)-6-(1E)-1-PROPEN-1-YL-, (9AR)-
	CAS	13283-90-4
	PubChem CID	12118084
	ChEMBL ID	CHEMBL1215464

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Annonaceous acetogenins	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:	382.4	ALogp:	4.3
HBD:	0	HBA:	5
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.7	Aromatic Rings:	3
Heavy Atoms:	28	QED Weighted:	0.338

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.996	MDCK Permeability:	0.00002350
Pgp-inhibitor:	0.999	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.333	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	91.20%
Volume Distribution (VD):	2.026	Fu:	6.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.803	CYP1A2-substrate:	0.708
CYP2C19-inhibitor:	0.878	CYP2C19-substrate:	0.374
CYP2C9-inhibitor:	0.875	CYP2C9-substrate:	0.095
CYP2D6-inhibitor:	0.582	CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.926	CYP3A4-substrate:	0.302

ADMET: Excretion

Clearance (CL):

1.51

Half-life (T1/2):

0.601

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.968
Drug-inuced Liver Injury (DILI):	0.964	AMES Toxicity:	0.971
Rat Oral Acute Toxicity:	0.983	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.963	Carcinogencity:	0.91
Eye Corrosion:	0.003	Eye Irritation:	0.094
Respiratory Toxicity:	0.806

*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
ENC001880		0.923			D03ZJE		0.245
ENC002331		0.458			D0UU9Y		0.243
ENC004245		0.429			D0L7AS		0.236
ENC002208		0.402			D02AXG		0.229
ENC005364		0.400			D09ANG		0.226
ENC002525		0.393			D0I4DQ		0.225
ENC002010		0.381			D0OR6A		0.223
ENC001874		0.374			D0G2KD		0.217
ENC004374		0.362			D06CVT		0.214
ENC003626		0.323			D0P1FO		0.214

*Note: the compound similarity was calculated by RDKIT.