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 CR3
	Molecular Formula	C61H90N2O23
	IUPAC Name*	methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S)-11-hydroperoxy-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5S,6R)-6-hydroxy-5-[(2S,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,18,20,22-pentamethyl-12-methylidene-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraen-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(=C)C(C[C@@H](/C(=C/[C@@H]4C=C([C@@H](C[C@@]45C(=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+](=O)[O-])OO)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)O)O[C@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)C)C
	InChI	InChI=1S/C61H90N2O23/c1-26-17-36-19-35(25-64)30(5)23-61(36)55(68)47(56(69)85-61)54(67)60(11)38(31(6)41(86-74)21-40(26)80-46-24-59(10,63(72)73)53(34(9)79-46)62-58(71)76-13)15-14-37-48(60)27(2)16-28(3)50(37)82-45-22-42(49(66)32(7)77-45)81-43-18-29(4)51(57(70)84-43)83-44-20-39(65)52(75-12)33(8)78-44/h14-15,17,19,27-30,32-34,36-46,48-53,57,64-67,70,74H,6,16,18,20-25H2,1-5,7-13H3,(H,62,71)/b26-17+,54-47?/t27-,28-,29+,30+,32-,33-,34+,36+,37-,38-,39+,40-,41?,42+,43-,44-,45-,46-,48+,49-,50-,51-,52-,53-,57+,59-,60+,61-/m0/s1
	InChIKey	QYPVKZPVQCWZQL-ONZQNPCKSA-N
	Synonyms	Lobophorin CR3
	CAS	NA
	PubChem CID	156581183
	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:	1219.4	ALogp:	4.4
HBD:	7	HBA:	23
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	341.0	Aromatic Rings:	9
Heavy Atoms:	86	QED Weighted:	0.03

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.884	MDCK Permeability:	0.00076732
Pgp-inhibitor:	0.126	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.865	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.782

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.03	Plasma Protein Binding (PPB):	79.23%
Volume Distribution (VD):	0.69	Fu:	10.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.909
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.506
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.033
CYP3A4-inhibitor:	0.862	CYP3A4-substrate:	0.913

ADMET: Excretion

Clearance (CL):

4.789

Half-life (T1/2):

0.021

ADMET: Toxicity

hERG Blockers:	0.245	Human Hepatotoxicity (H-HT):	0.936
Drug-inuced Liver Injury (DILI):	0.99	AMES Toxicity:	0.971
Rat Oral Acute Toxicity:	0.988	Maximum Recommended Daily Dose:	0.998
Skin Sensitization:	0.235	Carcinogencity:	0.13
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.992

*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
ENC004293		0.946			D03KTD		0.395
ENC004292		0.832			D06EPF		0.358
ENC003730		0.783			D0P6IK		0.349
ENC003727		0.775			D0SL2V		0.349
ENC004223		0.775			D09HTS		0.343
ENC003621		0.774			D0L4SD		0.334
ENC003877		0.773			D07TGN		0.328
ENC003236		0.732			D0V3GA		0.323
ENC003639		0.708			D0Q6OS		0.322
ENC003260		0.502			D09YHJ		0.318

*Note: the compound similarity was calculated by RDKIT.