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	3-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-1,4-dihydroxypyridin-2-one
	Molecular Formula	C23H29NO7
	IUPAC Name*	3-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-1,4-dihydroxypyridin-2-one
	SMILES	C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C(=O)C3=C(C(=CN(C3=O)O)C4(CCC(C5C4O5)O)O)O
	InChI	InChI=1S/C23H29NO7/c1-11-6-7-12-4-2-3-5-13(12)16(11)19(27)17-18(26)14(10-24(30)22(17)28)23(29)9-8-15(25)20-21(23)31-20/h6-7,10-13,15-16,20-21,25-26,29-30H,2-5,8-9H2,1H3/t11-,12+,13+,15?,16+,20?,21?,23?/m0/s1
	InChIKey	LNTGLCDRWWFPDI-GZSAUYQBSA-N
	Synonyms	Fischerin
	CAS	NA
	PubChem CID	139587915
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Aryl alkyl ketones	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:	431.5	ALogp:	1.3
HBD:	4	HBA:	7
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	131.0	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.25

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.228	MDCK Permeability:	0.00000814
Pgp-inhibitor:	0.005	Pgp-substrate:	0.107
Human Intestinal Absorption (HIA):	0.868	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.647	Plasma Protein Binding (PPB):	93.22%
Volume Distribution (VD):	0.689	Fu:	5.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.591
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.09
CYP2C9-inhibitor:	0.073	CYP2C9-substrate:	0.442
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.117
CYP3A4-inhibitor:	0.663	CYP3A4-substrate:	0.226

ADMET: Excretion

Clearance (CL):

9.972

Half-life (T1/2):

0.077

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.152
Drug-inuced Liver Injury (DILI):	0.2	AMES Toxicity:	0.067
Rat Oral Acute Toxicity:	0.75	Maximum Recommended Daily Dose:	0.575
Skin Sensitization:	0.073	Carcinogencity:	0.546
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.776

*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
ENC002059		0.343			D01KQA		0.260
ENC002108		0.333			D0D1SG		0.246
ENC000866		0.333			D03DXN		0.244
ENC000978		0.328			D08PIQ		0.242
ENC003756		0.327			D0K7HU		0.242
ENC003708		0.325			D04SFH		0.242
ENC005829		0.295			D0U0XD		0.241
ENC003771		0.284			D0Z1FX		0.239
ENC002735		0.283			D0KR5B		0.236
ENC002822		0.277			D0I1LH		0.234

*Note: the compound similarity was calculated by RDKIT.