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	Destruxin A4
	Molecular Formula	C30H49N5O7
	IUPAC Name*	(3R,19S)-13,16-di(butan-2-yl)-10,11,14-trimethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
	SMILES	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC=C)C)C)C(C)CC)C
	InChI	InChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-14-21(35)27(38)32-24(18(4)10-2)29(40)34(8)25(19(5)11-3)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38)/t18?,19?,20?,21-,22+,24?,25?/m0/s1
	InChIKey	HLRYHDDTULAZQQ-LSGBTAIHSA-N
	Synonyms	Destruxin A4
	CAS	NA
	PubChem CID	139585083
	ChEMBL ID	CHEMBL2372204

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Peptidomimetics Subclass: Depsipeptides Direct Parent: Cyclic depsipeptides	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:	591.7	ALogp:	2.6
HBD:	2	HBA:	7
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	145.0	Aromatic Rings:	2
Heavy Atoms:	42	QED Weighted:	0.353

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.175	MDCK Permeability:	0.00000948
Pgp-inhibitor:	0.988	Pgp-substrate:	0.614
Human Intestinal Absorption (HIA):	0.912	20% Bioavailability (F20%):	0.053
30% Bioavailability (F30%):	0.886

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.247	Plasma Protein Binding (PPB):	64.86%
Volume Distribution (VD):	0.408	Fu:	35.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.071
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.648
CYP2C9-inhibitor:	0.039	CYP2C9-substrate:	0.116
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.116
CYP3A4-inhibitor:	0.893	CYP3A4-substrate:	0.763

ADMET: Excretion

Clearance (CL):

4.882

Half-life (T1/2):

0.852

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.641
Drug-inuced Liver Injury (DILI):	0.506	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.729	Maximum Recommended Daily Dose:	0.423
Skin Sensitization:	0.045	Carcinogencity:	0.004
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.014

*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
ENC003706		0.714			D05AFC		0.253
ENC003271		0.614			D08FJL		0.251
ENC003692		0.429			D0L7LC		0.250
ENC002484		0.422			D0E2OU		0.248
ENC002483		0.399			D0P8IV		0.244
ENC005563		0.392			D02IQY		0.242
ENC004972		0.354			D0L9HX		0.237
ENC005975		0.354			D0D8XY		0.237
ENC003559		0.343			D02SBQ		0.236
ENC002857		0.341			D06YFA		0.235

*Note: the compound similarity was calculated by RDKIT.