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	Lobophorin E
	Molecular Formula	C61H90N2O20
	IUPAC Name*	methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,9S,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
	SMILES	C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C(=CC[C@@H](C(=C[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)C)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C
	InChI	InChI=1S/C61H90N2O20/c1-27-15-18-42(79-47-26-59(11,63(71)72)54(36(10)78-47)62-58(70)74-14)29(3)21-37-20-28(2)32(6)25-61(37)56(68)48(57(69)83-61)55(67)60(12)39(27)17-16-38-49(60)30(4)19-31(5)51(38)81-46-24-43(50(66)33(7)75-46)80-44-23-41(65)53(35(9)77-44)82-45-22-40(64)52(73-13)34(8)76-45/h15-17,20-21,30-47,49-54,64-67H,18-19,22-26H2,1-14H3,(H,62,70)/t30-,31-,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1
	InChIKey	OARQKMNMTSJVDS-TUEPBSDPSA-N
	Synonyms	Lobophorin E
	CAS	NA
	PubChem CID	139587213
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesterterpenoids Direct Parent: Sesterterpenoids	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:	1171.4	ALogp:	6.2
HBD:	5	HBA:	20
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	292.0	Aromatic Rings:	9
Heavy Atoms:	83	QED Weighted:	0.048

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.714	MDCK Permeability:	0.00047506
Pgp-inhibitor:	0.988	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.091	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.36

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	83.46%
Volume Distribution (VD):	1.042	Fu:	8.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.552
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.031
CYP3A4-inhibitor:	0.929	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

12.235

Half-life (T1/2):

0.011

ADMET: Toxicity

hERG Blockers:	0.46	Human Hepatotoxicity (H-HT):	0.948
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.977
Rat Oral Acute Toxicity:	0.972	Maximum Recommended Daily Dose:	0.995
Skin Sensitization:	0.201	Carcinogencity:	0.081
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.988

*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
ENC003621		0.936			D03KTD		0.405
ENC004223		0.867			D06EPF		0.367
ENC003727		0.867			D0P6IK		0.363
ENC003877		0.857			D0SL2V		0.358
ENC003236		0.854			D0L4SD		0.358
ENC003639		0.843			D09HTS		0.356
ENC004292		0.815			D0V3GA		0.356
ENC004293		0.792			D09YHJ		0.349
ENC004294		0.783			D0M9QK		0.339
ENC003260		0.531			D07TGN		0.337

*Note: the compound similarity was calculated by RDKIT.