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	Pullularin F
	Molecular Formula	C38H52N4O9
	IUPAC Name*	(2S)-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]-methylamino]-3-methylpentanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
	SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)C(CC3=CC=CC=C3)O
	InChI	InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)/t25-,29-,30-,31-,32?,33-/m0/s1
	InChIKey	HGRKCBGERCWAPT-AJLYFVEGSA-N
	Synonyms	Pullularin F
	CAS	NA
	PubChem CID	139583147
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Peptides	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:	708.8	ALogp:	3.9
HBD:	5	HBA:	9
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	186.0	Aromatic Rings:	3
Heavy Atoms:	51	QED Weighted:	0.145

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.135	MDCK Permeability:	0.00006770
Pgp-inhibitor:	0.007	Pgp-substrate:	0.935
Human Intestinal Absorption (HIA):	0.953	20% Bioavailability (F20%):	0.464
30% Bioavailability (F30%):	0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031	Plasma Protein Binding (PPB):	89.46%
Volume Distribution (VD):	0.232	Fu:	6.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.035
CYP2C19-inhibitor:	0.074	CYP2C19-substrate:	0.081
CYP2C9-inhibitor:	0.135	CYP2C9-substrate:	0.874
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.171
CYP3A4-inhibitor:	0.211	CYP3A4-substrate:	0.119

ADMET: Excretion

Clearance (CL):

3.345

Half-life (T1/2):

0.816

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.972
Drug-inuced Liver Injury (DILI):	0.917	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.798	Maximum Recommended Daily Dose:	0.178
Skin Sensitization:	0.037	Carcinogencity:	0.031
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.015

*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
ENC002115		0.389			D0X5SJ		0.447
ENC005220		0.368			D0G6SE		0.430
ENC005267		0.362			D00VFE		0.349
ENC002484		0.355			D0N5HJ		0.348
ENC002483		0.341			D00SEB		0.344
ENC001266		0.328			D07HGR		0.339
ENC004263		0.307			D00UVA		0.338
ENC000810		0.301			D0U5GB		0.337
ENC001906		0.295			D04ASH		0.327
ENC003692		0.293			D01AHO		0.326

*Note: the compound similarity was calculated by RDKIT.