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	Antimycin A3
	Molecular Formula	C26H36N2O9
	IUPAC Name*	[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
	SMILES	CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
	InChI	InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1
	InChIKey	PVEVXUMVNWSNIG-PDPGNHKXSA-N
	Synonyms	Antimycin A3; Blastomycin; Blastmycin; Antimycin A3b; 522-70-3; Purothionin AII; NSC58239; 97YBD5W80B; CHEMBL436605; 116095-17-1; A 80021F34; A3; (2R-(2R,3S,6S,7R,8R))-8-Butyl-3-(3-formamidosalicylamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl isovalerate; [(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate; [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate; UNII-97YBD5W80B; A1-Purothionin; ANTIMYCIN A3B [MI]; SCHEMBL158729; DTXSID7037189; CHEBI:175924; ZINC4212164; BDBM50107132; NSC-58239; NCI60_004417; Q27272047; WLN: T9OV EOVTJ CMVR CQ DMVH& D1 G4 HOVX1&1&1 I1; Threonine, 2-(1,2-dihydroxypropyl)hexanoate, 7-lactone, isovalerate; (2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate; (2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzene)amido]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate; [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxy-benzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate; [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate; 3-Methyl-butyric acid (2R,3S,6S,7R,8R)-8-butyl-3-(3-formylamino-2-hydroxy-benzoylamino)-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester; 3-Methyl-butyric acid (2R,3S,6S,7R,8R)-8-butyl-3-{[1-(3-formylamino-2-hydroxy-phenyl)-methanoyl]-amino}-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester; 3-Methyl-butyric acid 8-butyl-3-(3-formylamino-2-hydroxy-benzoylamino)-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester; BUTANOIC ACID, 3-METHYL-, (2R,3S,6S,7R,8R)-8-BUTYL-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-2,6-DIMETHYL-9-OXO-1,5-DIOXONAN-7-YL ESTER; Butanoic acid, 3-methyl-, 8-butyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-9-oxo-1,5-dioxonan-7-yl ester, (2R-(2R,3S,6S,7R,8R))-; Isovaleric acid,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide, stereoisomer
	CAS	116095-17-1
	PubChem CID	245869
	ChEMBL ID	CHEMBL436605

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Acylaminobenzoic acid and	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:	520.6	ALogp:	4.2
HBD:	3	HBA:	9
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	157.0	Aromatic Rings:	2
Heavy Atoms:	37	QED Weighted:	0.182

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.842	MDCK Permeability:	0.00003990
Pgp-inhibitor:	0.403	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.942	Plasma Protein Binding (PPB):	81.11%
Volume Distribution (VD):	0.574	Fu:	14.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.146	CYP1A2-substrate:	0.064
CYP2C19-inhibitor:	0.371	CYP2C19-substrate:	0.089
CYP2C9-inhibitor:	0.77	CYP2C9-substrate:	0.944
CYP2D6-inhibitor:	0.148	CYP2D6-substrate:	0.139
CYP3A4-inhibitor:	0.883	CYP3A4-substrate:	0.15

ADMET: Excretion

Clearance (CL):

2.206

Half-life (T1/2):

0.478

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.776
Drug-inuced Liver Injury (DILI):	0.893	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.071	Carcinogencity:	0.172
Eye Corrosion:	0.003	Eye Irritation:	0.016
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
ENC000483		0.925			D00OAY		0.260
ENC001503		0.850			D07IPB		0.259
ENC001502		0.789			D0T5XN		0.254
ENC000878		0.284			D06TQZ		0.241
ENC000586		0.260			D0HD9K		0.241
ENC004061		0.259			D0A0JH		0.233
ENC004760		0.255			D0T9TJ		0.230
ENC003393		0.254			D0X1WJ		0.225
ENC001802		0.248			D06WTZ		0.224
ENC003926		0.247			D0R2KJ		0.223

*Note: the compound similarity was calculated by RDKIT.