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 CR2
	Molecular Formula	C61H90N2O22
	IUPAC Name*	methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S)-11,23-dihydroxy-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-])O)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/C61H90N2O22/c1-26-17-36-19-35(25-64)30(5)23-61(36)55(69)47(56(70)85-61)54(68)60(11)38(31(6)39(65)20-41(26)80-46-24-59(10,63(73)74)53(34(9)79-46)62-58(72)76-13)15-14-37-48(60)27(2)16-28(3)50(37)82-45-22-42(49(67)32(7)77-45)81-43-18-29(4)51(57(71)84-43)83-44-21-40(66)52(75-12)33(8)78-44/h14-15,17,19,27-30,32-34,36-46,48-53,57,64-68,71H,6,16,18,20-25H2,1-5,7-13H3,(H,62,72)/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	HHGVCWNZIMOCIY-UXWRROBPSA-N
	Synonyms	Lobophorin CR2
	CAS	NA
	PubChem CID	156581182
	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:	1203.4	ALogp:	4.4
HBD:	7	HBA:	22
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	332.0	Aromatic Rings:	9
Heavy Atoms:	85	QED Weighted:	0.044

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.904	MDCK Permeability:	0.00069722
Pgp-inhibitor:	0.158	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.853	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.881

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.035	Plasma Protein Binding (PPB):	76.63%
Volume Distribution (VD):	0.657	Fu:	9.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.873
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.518
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.026
CYP3A4-inhibitor:	0.854	CYP3A4-substrate:	0.917

ADMET: Excretion

Clearance (CL):

4.633

Half-life (T1/2):

0.024

ADMET: Toxicity

hERG Blockers:	0.316	Human Hepatotoxicity (H-HT):	0.934
Drug-inuced Liver Injury (DILI):	0.991	AMES Toxicity:	0.939
Rat Oral Acute Toxicity:	0.992	Maximum Recommended Daily Dose:	0.999
Skin Sensitization:	0.169	Carcinogencity:	0.123
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
ENC004294		0.946			D03KTD		0.394
ENC004292		0.842			D06EPF		0.366
ENC003730		0.792			D0P6IK		0.357
ENC004223		0.784			D0SL2V		0.357
ENC003727		0.784			D09HTS		0.350
ENC003621		0.783			D0L4SD		0.342
ENC003877		0.782			D07TGN		0.335
ENC003236		0.734			D0Q6OS		0.330
ENC003639		0.716			D0V3GA		0.327
ENC003260		0.508			D0M9QK		0.324

*Note: the compound similarity was calculated by RDKIT.