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 CR1
	Molecular Formula	C61H91NO20
	IUPAC Name*	methyl N-[(2R,3S,4S,6R)-4-hydroxy-6-[[(1S,3R,6S,9S,11E,13S,16S,17S,18S,20S,21R,22S)-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)-3,8,12,18,20,22-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(=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)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)O)O[C@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)C)C
	InChI	InChI=1S/C61H91NO20/c1-27-14-17-41(77-46-25-59(10,71)53(35(9)76-46)62-58(70)73-13)28(2)19-37-21-36(26-63)32(6)24-61(37)55(67)47(56(68)82-61)54(66)60(11)39(27)16-15-38-48(60)29(3)18-30(4)50(38)79-45-23-42(49(65)33(7)74-45)78-43-20-31(5)51(57(69)81-43)80-44-22-40(64)52(72-12)34(8)75-44/h14-16,19,21,29-35,37-46,48-53,57,63-66,69,71H,17-18,20,22-26H2,1-13H3,(H,62,70)/b27-14+,28-19?,54-47?/t29-,30-,31+,32+,33-,34-,35+,37+,38-,39-,40+,41-,42+,43-,44-,45-,46-,48+,49-,50-,51-,52-,53-,57+,59-,60+,61-/m0/s1
	InChIKey	BASUTJPBQPISSG-QZOPSENTSA-N
	Synonyms	Lobophorin CR1
	CAS	NA
	PubChem CID	156581181
	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:	1158.4	ALogp:	4.4
HBD:	7	HBA:	20
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	286.0	Aromatic Rings:	9
Heavy Atoms:	82	QED Weighted:	0.074

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.707	MDCK Permeability:	0.00058156
Pgp-inhibitor:	0.996	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.538	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.321

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	86.92%
Volume Distribution (VD):	0.744	Fu:	9.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.903
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.615
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.036
CYP3A4-inhibitor:	0.913	CYP3A4-substrate:	0.92

ADMET: Excretion

Clearance (CL):

6.068

Half-life (T1/2):

0.017

ADMET: Toxicity

hERG Blockers:	0.509	Human Hepatotoxicity (H-HT):	0.903
Drug-inuced Liver Injury (DILI):	0.99	AMES Toxicity:	0.971
Rat Oral Acute Toxicity:	0.975	Maximum Recommended Daily Dose:	0.997
Skin Sensitization:	0.254	Carcinogencity:	0.208
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.99

*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		0.890			D03KTD		0.412
ENC004223		0.890			D06EPF		0.383
ENC003877		0.887			D0P6IK		0.365
ENC004293		0.842			D09YHJ		0.361
ENC004294		0.832			D0SL2V		0.361
ENC003236		0.824			D09HTS		0.359
ENC003730		0.815			D0Q6OS		0.347
ENC003621		0.805			D0L4SD		0.346
ENC003639		0.730			D0F5OR		0.343
ENC003260		0.588			D0V3GA		0.339

*Note: the compound similarity was calculated by RDKIT.