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	rubiginosin A
	Molecular Formula	C23H24O9
	IUPAC Name*	[(6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
	SMILES	CC1=CC(=CC(=C1C(=O)O[C@@H]2CC3=C(COC(=C3)/C=C/COC(=O)C)C(=O)[C@]2(C)O)O)O
	InChI	InChI=1S/C23H24O9/c1-12-7-15(25)10-18(26)20(12)22(28)32-19-9-14-8-16(5-4-6-30-13(2)24)31-11-17(14)21(27)23(19,3)29/h4-5,7-8,10,19,25-26,29H,6,9,11H2,1-3H3/b5-4+/t19-,23-/m1/s1
	InChIKey	ZDAMBVJOZXCGPS-PYDVXLROSA-N
	Synonyms	rubiginosin A; CHEMBL497262; ZDAMBVJOZXCGPS-PYDVXLROSA-; [(6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
	CAS	NA
	PubChem CID	11270720
	ChEMBL ID	CHEMBL497262

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaphilones Subclass: No Rank at Level Subclass Direct Parent: Azaphilones	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:	444.4	ALogp:	1.9
HBD:	3	HBA:	9
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	140.0	Aromatic Rings:	3
Heavy Atoms:	32	QED Weighted:	0.585

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.019	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.007	Pgp-substrate:	0.081
Human Intestinal Absorption (HIA):	0.261	20% Bioavailability (F20%):	0.983
30% Bioavailability (F30%):	0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.136	Plasma Protein Binding (PPB):	86.32%
Volume Distribution (VD):	0.873	Fu:	15.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.957	CYP1A2-substrate:	0.118
CYP2C19-inhibitor:	0.469	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.715	CYP2C9-substrate:	0.841
CYP2D6-inhibitor:	0.938	CYP2D6-substrate:	0.146
CYP3A4-inhibitor:	0.837	CYP3A4-substrate:	0.204

ADMET: Excretion

Clearance (CL):

2.977

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.412
Drug-inuced Liver Injury (DILI):	0.949	AMES Toxicity:	0.328
Rat Oral Acute Toxicity:	0.263	Maximum Recommended Daily Dose:	0.952
Skin Sensitization:	0.945	Carcinogencity:	0.863
Eye Corrosion:	0.003	Eye Irritation:	0.708
Respiratory Toxicity:	0.077

*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
ENC002211		0.804			D07MGA		0.254
ENC002726		0.791			D0Q0PR		0.241
ENC003837		0.787			D08NQZ		0.239
ENC002131		0.627			D0R6RC		0.227
ENC003304		0.615			D0J2NK		0.227
ENC005503		0.552			D02GAC		0.226
ENC003839		0.532			D05AFR		0.226
ENC003838		0.532			D08LTU		0.225
ENC003449		0.532			D02CNR		0.224
ENC003448		0.509			D09WYX		0.224

*Note: the compound similarity was calculated by RDKIT.