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 C
	Molecular Formula	C61H92N2O19
	IUPAC Name*	methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,13R,16R,17R,18R,20R,21S,22R)-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(=CCC(C(=C[C@@H]4C=C([C@H](CC45C(=O)C(=C3O)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)/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-OZRRPFOLSA-N
	Synonyms	Lobophorin C
	CAS	NA
	PubChem CID	139587157
	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:	-5.683	MDCK Permeability:	0.00045709
Pgp-inhibitor:	0.972	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.179	20% Bioavailability (F20%):	0.087
30% Bioavailability (F30%):	0.325

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	78.49%
Volume Distribution (VD):	1.009	Fu:	8.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.422
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.606
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.913	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

5.511

Half-life (T1/2):

0.074

ADMET: Toxicity

hERG Blockers:	0.317	Human Hepatotoxicity (H-HT):	0.983
Drug-inuced Liver Injury (DILI):	0.991	AMES Toxicity:	0.953
Rat Oral Acute Toxicity:	0.845	Maximum Recommended Daily Dose:	0.987
Skin Sensitization:	0.138	Carcinogencity:	0.03
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.979

*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
					D03KTD		0.408
					D0P6IK		0.379
					D0SL2V		0.374
					D06EPF		0.374
					D09HTS		0.372
					D0L4SD		0.365
					D0V3GA		0.358
					D09YHJ		0.356
					D07TGN		0.352
					D0M9QK		0.346

*Note: the compound similarity was calculated by RDKIT.