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 F
	Molecular Formula	C54H78N2O17
	IUPAC Name*	methyl N-[(2S,3S,4R,6R)-6-[[(3S,6S,13R,16R,17R,18R,20R,21S,22R)-17-[(2S,4R,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-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(=CCC(C(=C[C@@H]4C=C([C@H](CC45C(=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)O)C
	InChI	InChI=1S/C54H78N2O17/c1-24-13-16-37(70-41-23-52(10,56(64)65)47(32(9)69-41)55-51(63)66-12)26(3)19-33-18-25(2)29(6)22-54(33)49(61)42(50(62)73-54)48(60)53(11)35(24)15-14-34-43(53)27(4)17-28(5)46(34)72-40-21-38(45(59)31(8)68-40)71-39-20-36(57)44(58)30(7)67-39/h13-15,18-19,27-41,43-47,57-60H,16-17,20-23H2,1-12H3,(H,55,63)/t27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37?,38-,39-,40-,41+,43+,44+,45+,46-,47-,52-,53+,54?/m1/s1
	InChIKey	MVMHAFZCUXRAAA-TZKIJQPBSA-N
	Synonyms	Lobophorin F
	CAS	NA
	PubChem CID	139584897
	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:	1027.2	ALogp:	5.8
HBD:	5	HBA:	17
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	264.0	Aromatic Rings:	8
Heavy Atoms:	73	QED Weighted:	0.06

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.365	MDCK Permeability:	0.00025095
Pgp-inhibitor:	1	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.142	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.257

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	82.60%
Volume Distribution (VD):	1.27	Fu:	9.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.811
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.631
CYP2C9-inhibitor:	0.069	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.05
CYP3A4-inhibitor:	0.94	CYP3A4-substrate:	0.919

ADMET: Excretion

Clearance (CL):

10.474

Half-life (T1/2):

0.044

ADMET: Toxicity

hERG Blockers:	0.194	Human Hepatotoxicity (H-HT):	0.986
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.896
Rat Oral Acute Toxicity:	0.959	Maximum Recommended Daily Dose:	0.961
Skin Sensitization:	0.144	Carcinogencity:	0.031
Eye Corrosion:	0.003	Eye Irritation:	0.005
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
ENC003730		0.843			D06EPF		0.369
ENC003621		0.794			D03KTD		0.365
ENC003727		0.730			D09YHJ		0.360
ENC004292		0.730			D0L4SD		0.335
ENC004223		0.730			D0V3GA		0.332
ENC003877		0.721			D0F5OR		0.331
ENC004293		0.716			D0Q6OS		0.326
ENC003236		0.713			D01UBX		0.317
ENC004294		0.708			D0TG7I		0.315
ENC003260		0.600			D02OZE		0.315

*Note: the compound similarity was calculated by RDKIT.