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	Efomycin G
	Molecular Formula	C53H86O18
	IUPAC Name*	(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
	SMILES	CC[C@@H]1[C@H](O[C@](C[C@H]1O[C@@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O)([C@@H](C)[C@@H]([C@H](C)[C@@H]3[C@H](/C=C/C=C/C(=O)O[C@@H]([C@H](/C=C/C=C/C(=O)O3)C)[C@@H](C)[C@H]([C@H](C)[C@]4(C[C@H]([C@@H]([C@H](O4)C)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)O)O)O)C)O)O)C
	InChI	InChI=1S/C53H86O18/c1-13-37-34(10)71-53(63,25-41(37)67-45-23-39(55)49(61)36(12)65-45)32(8)47(59)30(6)51-27(3)19-15-17-20-42(56)68-50(26(2)18-14-16-21-43(57)69-51)29(5)46(58)31(7)52(62)24-40(28(4)33(9)70-52)66-44-22-38(54)48(60)35(11)64-44/h14-21,26-41,44-51,54-55,58-63H,13,22-25H2,1-12H3/b18-14+,19-15+,20-17+,21-16+/t26-,27-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+/m0/s1
	InChIKey	SGWODLSBUBNJEQ-FRRLYSMZSA-N
	Synonyms	Efomycin G
	CAS	NA
	PubChem CID	100957855
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	1011.2	ALogp:	6.7
HBD:	8	HBA:	18
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	270.0	Aromatic Rings:	5
Heavy Atoms:	71	QED Weighted:	0.119

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.618	MDCK Permeability:	0.00032675
Pgp-inhibitor:	0.999	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.594	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.326

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	88.92%
Volume Distribution (VD):	0.601	Fu:	7.69%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.061
CYP2C19-inhibitor:	0.005	CYP2C19-substrate:	0.891
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.009
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.305	CYP3A4-substrate:	0.882

ADMET: Excretion

Clearance (CL):

3.246

Half-life (T1/2):

0.096

ADMET: Toxicity

hERG Blockers:	0.682	Human Hepatotoxicity (H-HT):	0.482
Drug-inuced Liver Injury (DILI):	0.095	AMES Toxicity:	0.162
Rat Oral Acute Toxicity:	0.093	Maximum Recommended Daily Dose:	0.976
Skin Sensitization:	0.935	Carcinogencity:	0.089
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.98

*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
ENC002304		0.365			D09YHJ		0.335
ENC003639		0.323			D06EPF		0.332
ENC003877		0.310			D03KTD		0.312
ENC004223		0.309			D0Q6OS		0.310
ENC003727		0.309			D02DWM		0.305
ENC004292		0.305			D08XAC		0.305
ENC001551		0.305			D0F5OR		0.305
ENC003730		0.299			D02YIZ		0.301
ENC003236		0.298			D02FEM		0.300
ENC003621		0.296			D02OZE		0.293

*Note: the compound similarity was calculated by RDKIT.