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	Nafuredin
	Molecular Formula	C22H32O4
	IUPAC Name*	(1R,2R,5R,6S)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-4-one
	SMILES	CC[C@H](C)/C=C/C=C(\C)/C[C@@H](C)/C=C/C=C/[C@@H]1[C@@]2([C@@H](O2)[C@H](C(=O)O1)O)C
	InChI	InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,17-12+/t15-,16-,18+,19+,20-,22+/m0/s1
	InChIKey	NMEGHQQRWKBPQO-IMNRXHEYSA-N
	Synonyms	nafuredin; (+)-Nafuredin; 4J6NV9S26K; FT-0554; 224427-79-6; (1R,2R,5R,6S)-5-Hydroxy-1-methyl-2-((1E,3E,5R,7E,9E,11S)-5,7,11-trimethyl-1,3,7,9-tridecatetraen-1-yl)-3,7-dioxabicyclo(4.1.0)heptan-4-one; 3,7-Dioxabicyclo(4.1.0)heptan-4-one, 5-hydroxy-1-methyl-2-((1E,3E,5R,7E,9E,11S)-5,7,11-trimethyl-1,3,7,9-tridecatetraen-1-yl)-, (1R,2R,5R,6S)-; 3,7-Dioxabicyclo(4.1.0)heptan-4-one, 5-hydroxy-1-methyl-2-((1E,3E,5R,7E,9E,11S)-5,7,11-trimethyl-1,3,7,9-tridecatetraenyl)-, (1R,2R,5R,6S)-; UNII-4J6NV9S26K; CHEMBL4162866; (1R,2R,5R,6S)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-4-one
	CAS	224427-79-6
	PubChem CID	10338591
	ChEMBL ID	CHEMBL4162866

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Dioxepanes Subclass: 1,4-dioxepanes Direct Parent: 1,4-dioxepanes	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:	360.5	ALogp:	4.9
HBD:	1	HBA:	4
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	59.1	Aromatic Rings:	2
Heavy Atoms:	26	QED Weighted:	0.387

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.705	MDCK Permeability:	0.00002260
Pgp-inhibitor:	0.002	Pgp-substrate:	0.082
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.317	Plasma Protein Binding (PPB):	91.95%
Volume Distribution (VD):	0.958	Fu:	6.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.14	CYP1A2-substrate:	0.164
CYP2C19-inhibitor:	0.284	CYP2C19-substrate:	0.809
CYP2C9-inhibitor:	0.199	CYP2C9-substrate:	0.958
CYP2D6-inhibitor:	0.69	CYP2D6-substrate:	0.899
CYP3A4-inhibitor:	0.844	CYP3A4-substrate:	0.264

ADMET: Excretion

Clearance (CL):

3.536

Half-life (T1/2):

0.177

ADMET: Toxicity

hERG Blockers:	0.126	Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.933	AMES Toxicity:	0.083
Rat Oral Acute Toxicity:	0.05	Maximum Recommended Daily Dose:	0.219
Skin Sensitization:	0.258	Carcinogencity:	0.038
Eye Corrosion:	0.004	Eye Irritation:	0.018
Respiratory Toxicity:	0.936

*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
ENC003160		0.314			D0FG6M		0.209
ENC004902		0.264			D0N3NO		0.189
ENC005399		0.262			D0S7WX		0.185
ENC002137		0.260			D0G3PI		0.182
ENC004901		0.255			D02DGU		0.182
ENC005400		0.246			D00DKK		0.182
ENC005574		0.246			D0G8OC		0.180
ENC004111		0.245			D06JPB		0.180
ENC005422		0.245			D0N1TP		0.177
ENC001850		0.244			D0G5CF		0.177

*Note: the compound similarity was calculated by RDKIT.