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	6,8-di-O-methylnidurufin
	Molecular Formula	C22H20O8
	IUPAC Name*	(1R,17S,20S)-3,20-dihydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
	SMILES	C[C@]12CC[C@@H]([C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)OC)O
	InChI	InChI=1S/C22H20O8/c1-22-5-4-12(23)21(30-22)17-14(29-22)8-11-16(20(17)26)19(25)15-10(18(11)24)6-9(27-2)7-13(15)28-3/h6-8,12,21,23,26H,4-5H2,1-3H3/t12-,21-,22+/m0/s1
	InChIKey	GJWLHYZAPSMRLW-LFYVKHLCSA-N
	Synonyms	6,8-di-O-methylnidurufin; JV4CL7JDL3; 6,8-Di-O-methylnidurufin-; 2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-5,7-dihydroxy-9,11-dimethoxy-2-methyl-, (2S,5S,6R)-; 60397-71-9; UNII-JV4CL7JDL3
	CAS	60397-71-9
	PubChem CID	23256581
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Anthracenes Subclass: Anthraquinones Direct Parent: Anthraquinones	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:	412.4	ALogp:	2.7
HBD:	2	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	112.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.926	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0.481	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	90.99%
Volume Distribution (VD):	0.527	Fu:	12.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.286	CYP1A2-substrate:	0.979
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.825
CYP2C9-inhibitor:	0.458	CYP2C9-substrate:	0.801
CYP2D6-inhibitor:	0.114	CYP2D6-substrate:	0.354
CYP3A4-inhibitor:	0.156	CYP3A4-substrate:	0.169

ADMET: Excretion

Clearance (CL):

12.794

Half-life (T1/2):

0.525

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.407
Drug-inuced Liver Injury (DILI):	0.963	AMES Toxicity:	0.564
Rat Oral Acute Toxicity:	0.1	Maximum Recommended Daily Dose:	0.877
Skin Sensitization:	0.872	Carcinogencity:	0.154
Eye Corrosion:	0.003	Eye Irritation:	0.311
Respiratory Toxicity:	0.367

*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
ENC002273		0.783			D01XWG		0.338
ENC004539		0.660			D07VLY		0.322
ENC005076		0.612			D0C9XJ		0.322
ENC001429		0.549			D0T8EH		0.292
ENC003182		0.534			D0T5XN		0.288
ENC002434		0.529			D06GCK		0.288
ENC003228		0.515			D0C1SF		0.287
ENC005543		0.500			D0L1JW		0.283
ENC004746		0.495			D0D4HN		0.282
ENC001063		0.477			D04TDQ		0.282

*Note: the compound similarity was calculated by RDKIT.