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 A
	Molecular Formula	C61H92N2O19
	IUPAC Name*	methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,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-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-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-dimethyloxan-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(=C\CC(C(=C[C@@H]4C=C([C@H](CC45C(=O)/C(=C3/O)/C(=O)O5)C)CO)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)NC(=O)OC)(C)N)/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/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19?,55-48-/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61?/m1/s1
	InChIKey	BFIFMYVVBKSDFE-SRGKFFENSA-N
	Synonyms	Lobophorin A
	CAS	NA
	PubChem CID	146684981
	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:	1157.4	ALogp:	3.7
HBD:	7	HBA:	20
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	292.0	Aromatic Rings:	9
Heavy Atoms:	82	QED Weighted:	0.076

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.648	MDCK Permeability:	0.00049438
Pgp-inhibitor:	0.975	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.083	20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.225

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	87.54%
Volume Distribution (VD):	1.183	Fu:	6.55%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.298
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.647
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.055
CYP3A4-inhibitor:	0.916	CYP3A4-substrate:	0.93

ADMET: Excretion

Clearance (CL):

4.473

Half-life (T1/2):

0.142

ADMET: Toxicity

hERG Blockers:	0.345	Human Hepatotoxicity (H-HT):	0.974
Drug-inuced Liver Injury (DILI):	0.989	AMES Toxicity:	0.951
Rat Oral Acute Toxicity:	0.763	Maximum Recommended Daily Dose:	0.988
Skin Sensitization:	0.139	Carcinogencity:	0.034
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.977

*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
ENC003727		1.000			D03KTD		0.408
ENC003877		0.936			D0P6IK		0.379
ENC003236		0.924			D0SL2V		0.374
ENC004292		0.890			D06EPF		0.374
ENC003730		0.867			D09HTS		0.372
ENC003621		0.857			D0L4SD		0.365
ENC004293		0.784			D0V3GA		0.358
ENC004294		0.775			D09YHJ		0.356
ENC003639		0.730			D07TGN		0.352
ENC003260		0.630			D0M9QK		0.346

*Note: the compound similarity was calculated by RDKIT.