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	muyocopronol A
	Molecular Formula	C32H58O11
	IUPAC Name*	2,3,4,5,6-pentahydroxyhexyl3,7,11-trihydroxy-14-(hydroxymethyl)-2,4,6,8,10,12,16-heptamethyloctadeca-4,8,12-trienoate
	SMILES	CCC(C)CC(C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C(=O)OCC(O)C(O)C(O)C(O)CO)CO
	InChI	InChI=1S/C32H58O11/c1-9-17(2)10-24(14-33)13-22(7)28(38)19(4)11-18(3)27(37)20(5)12-21(6)29(39)23(8)32(42)43-16-26(36)31(41)30(40)25(35)15-34/h11-13,17,19-20,23-31,33-41H,9-10,14-16H2,1-8H3/b18-11+,21-12+,22-13+/t17?,19-,20-,23+,24?,25+,26+,27+,28-,29+,30+,31+/m0/s1
	InChIKey	XMRISQGLAMSUQI-PEZHCRFFSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Acyclic diterpenoids	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:	618.81	ALogp:	0.8
HBD:	9	HBA:	11
Rotatable Bonds:	20	Lipinski's rule of five:	Rejected
Polar Surface Area:	208.4	Aromatic Rings:	0
Heavy Atoms:	43	QED Weighted:	0.07

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.054	MDCK Permeability:	0.00012370
Pgp-inhibitor:	0.817	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.977	20% Bioavailability (F20%):	0.032
30% Bioavailability (F30%):	0.87

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.25	Plasma Protein Binding (PPB):	64.69%
Volume Distribution (VD):	0.588	Fu:	6.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.045
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.155
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.126
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.061
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.131

ADMET: Excretion

Clearance (CL):

2.856

Half-life (T1/2):

0.227

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.83
Drug-inuced Liver Injury (DILI):	0.92	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.004	Carcinogencity:	0.007
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.004

*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
ENC005724		0.700			D0B8SY		0.329
ENC005725		0.571			D02KFP		0.326
ENC005021		0.328			D0P7EK		0.248
ENC005666		0.273			D09MXS		0.248
ENC004454		0.273			D0RQ2W		0.245
ENC005901		0.267			D01OIL		0.232
ENC005665		0.262			D0T6VD		0.226
ENC005126		0.262			D0VM8K		0.218
ENC003294		0.259			D06HZY		0.205
ENC003293		0.248			D02DJS		0.202

*Note: the compound similarity was calculated by RDKIT.