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 G
	Molecular Formula	C63H94N2O20
	IUPAC Name*	[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9-[(2R,4S,5R,6R)-4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-4-yl]methyl acetate
	SMILES	C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C/C[C@@H](/C(=C/[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)COC(=O)C)/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/C63H94N2O20/c1-28-15-18-44(81-49-26-61(11,64)56(36(9)80-49)65-60(73)75-14)29(2)20-39-21-38(27-76-37(10)66)32(5)25-63(39)58(71)50(59(72)85-63)57(70)62(12)41(28)17-16-40-51(62)30(3)19-31(4)53(40)83-48-24-45(52(69)33(6)77-48)82-46-23-43(68)55(35(8)79-46)84-47-22-42(67)54(74-13)34(7)78-47/h15-17,20-21,30-36,39-49,51-56,67-70H,18-19,22-27,64H2,1-14H3,(H,65,73)/b28-15+,29-20+,57-50?/t30-,31-,32+,33-,34-,35-,36+,39+,40-,41-,42+,43+,44-,45+,46-,47+,48-,49-,51+,52-,53-,54-,55-,56-,61-,62+,63-/m0/s1
	InChIKey	IPTYHTNWIMMXNG-XVWWUPRYSA-N
	Synonyms	Lobophorin G
	CAS	NA
	PubChem CID	102190088
	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:	1199.4	ALogp:	4.3
HBD:	6	HBA:	21
Rotatable Bonds:	14	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	9
Heavy Atoms:	85	QED Weighted:	0.057

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.753	MDCK Permeability:	0.00069453
Pgp-inhibitor:	0.347	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.93	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	83.84%
Volume Distribution (VD):	0.961	Fu:	11.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.665
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.589
CYP2C9-inhibitor:	0.006	CYP2C9-substrate:	0
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.043
CYP3A4-inhibitor:	0.895	CYP3A4-substrate:	0.927

ADMET: Excretion

Clearance (CL):

6.192

Half-life (T1/2):

0.02

ADMET: Toxicity

hERG Blockers:	0.332	Human Hepatotoxicity (H-HT):	0.909
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.975
Rat Oral Acute Toxicity:	0.727	Maximum Recommended Daily Dose:	1
Skin Sensitization:	0.232	Carcinogencity:	0.084
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.987

*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		0.924			D03KTD		0.419
ENC004223		0.924			D0P6IK		0.369
ENC003877		0.866			D0SL2V		0.365
ENC003730		0.854			D09HTS		0.362
ENC003621		0.837			D06EPF		0.360
ENC004292		0.824			D0L4SD		0.360
ENC004293		0.734			D0V3GA		0.358
ENC004294		0.732			D09YHJ		0.347
ENC003639		0.713			D0M9QK		0.341
ENC003260		0.582			D07TGN		0.334

*Note: the compound similarity was calculated by RDKIT.