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	(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
	Molecular Formula	C27H43NO6
	IUPAC Name*	(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
	SMILES	CCC[C@@H](C[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C)O
	InChI	InChI=1S/C27H43NO6/c1-4-7-22(30)19-24-13-10-20(2)8-5-6-9-26(31)28(3)25(27(32)34-24)18-21-11-14-23(15-12-21)33-17-16-29/h11-12,14-15,20,22,24-25,29-30H,4-10,13,16-19H2,1-3H3/t20-,22+,24+,25+/m1/s1
	InChIKey	SDBGPLZSWIQIOV-VQPAQMSKSA-N
	Synonyms	Pf 1163a; PF1163A; PF-1163A; (3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione; (-)-PF 1163A; (3S,10R,13S)-3-[4-(2-hydroxyethoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione; 258871-59-9; CHEMBL4581359; CHEBI:66740; (?)-PF-1163A; Q27135363; 6-((2S)-2-Hydroxypentyl)(3S,9R)-2-aza-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,9-dimethyl-5-oxacyclotridecane-1,4-dione
	CAS	NA
	PubChem CID	489139
	ChEMBL ID	CHEMBL4581359

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolide lactams Subclass: No Rank at Level Subclass Direct Parent: Macrolide lactams	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:	477.6	ALogp:	4.6
HBD:	2	HBA:	6
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.3	Aromatic Rings:	2
Heavy Atoms:	34	QED Weighted:	0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.644	MDCK Permeability:	0.00006750
Pgp-inhibitor:	0.984	Pgp-substrate:	0.953
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.054
30% Bioavailability (F30%):	0.94

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.155	Plasma Protein Binding (PPB):	85.61%
Volume Distribution (VD):	0.741	Fu:	15.27%

ADMET: Metabolism

CYP1A2-inhibitor:	0.037	CYP1A2-substrate:	0.197
CYP2C19-inhibitor:	0.587	CYP2C19-substrate:	0.688
CYP2C9-inhibitor:	0.748	CYP2C9-substrate:	0.815
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.218
CYP3A4-inhibitor:	0.868	CYP3A4-substrate:	0.363

ADMET: Excretion

Clearance (CL):

11.619

Half-life (T1/2):

0.253

ADMET: Toxicity

hERG Blockers:	0.343	Human Hepatotoxicity (H-HT):	0.862
Drug-inuced Liver Injury (DILI):	0.407	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.935	Carcinogencity:	0.514
Eye Corrosion:	0.003	Eye Irritation:	0.017
Respiratory Toxicity:	0.056

*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
ENC001114		0.808			D0A6CQ		0.298
ENC005268		0.528			D03ROX		0.298
ENC005888		0.314			D0BN9X		0.295
ENC004822		0.289			D04QLR		0.289
ENC001970		0.289			D03OFF		0.275
ENC004816		0.288			D02HXS		0.273
ENC002054		0.286			D0B2GI		0.268
ENC003692		0.281			D0V4UF		0.266
ENC002484		0.277			D06XZW		0.266
ENC005257		0.273			D0I2MK		0.265

*Note: the compound similarity was calculated by RDKIT.