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 A1
	Molecular Formula	C28H40N2O9
	IUPAC Name*	[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
	SMILES	CCCCCC[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/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
	InChIKey	UIFFUZWRFRDZJC-SBOOETFBSA-N
	Synonyms	Antimycin A; Antimycin A1b; Antipiricullin; Fintrol; Virosin; antimycin A1; 1397-94-0; Antimycin-A; Caswell No. 052B; CCRIS 924; HSDB 6417; 116095-18-2; EPA Pesticide Chemical Code 006314; 75G3NMU1TS; CHEMBL211501; CHEBI:22584; (2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate; [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate; [(2r,3s,6s,7r,8r)-3-[(3-Formamido-2-Oxidanyl-Phenyl)carbonylamino]-8-Hexyl-2,6-Dimethyl-4,9-Bis(Oxidanylidene)-1,5-Dioxonan-7-Yl] 3-Methylbutanoate; Butanoic acid, 3-methyl-, 3-((3-(formylamino)-2-hydroxybenzoyl)amino)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester, (2R-(2R,3S,6S,7R,8R*))-; SR-05000002233; UNII-75G3NMU1TS; UNII-8S75R39Y6J; AWB; SCHEMBL218354; CHEBI:2762; DTXSID3058668; 8S75R39Y6J; AIDS032154; ZINC5224254; BDBM50191588; AKOS015889205; BCP9000305; CCG-208457; NCGC00017338-02; NCGC00017338-03; NCGC00017338-04; NCGC00017338-05; NCGC00142516-01; NCGC00142516-02; NCGC00142516-03; HY-107406; CS-0028420; SR-05000002233-2; SR-05000002233-3; [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate; 2(or 3)-Methylbutanoic acid, (2R,3S,6S,7R,8R)-3-[[3-(formylamino)-2-hydroxybenzoyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester; 3-Methylbutanoic acid 3-[[3-(formylamino)-2-hydroxybenzoyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl ester; BUTANOIC ACID, 3-METHYL-, (2R,3S,6S,7R,8R)-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL ESTER; isovaleric acid 8-ester with 3-formamido-N-(7-hexyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)salicylamide
	CAS	1397-94-0
	PubChem CID	14957
	ChEMBL ID	CHEMBL211501

*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:	548.6	ALogp:	5.3
HBD:	3	HBA:	9
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	157.0	Aromatic Rings:	2
Heavy Atoms:	39	QED Weighted:	0.114

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.748	MDCK Permeability:	0.00004200
Pgp-inhibitor:	0.73	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.878	Plasma Protein Binding (PPB):	89.27%
Volume Distribution (VD):	0.614	Fu:	6.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.142	CYP1A2-substrate:	0.08
CYP2C19-inhibitor:	0.56	CYP2C19-substrate:	0.094
CYP2C9-inhibitor:	0.82	CYP2C9-substrate:	0.957
CYP2D6-inhibitor:	0.18	CYP2D6-substrate:	0.135
CYP3A4-inhibitor:	0.911	CYP3A4-substrate:	0.143

ADMET: Excretion

Clearance (CL):

2.063

Half-life (T1/2):

0.343

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.792
Drug-inuced Liver Injury (DILI):	0.896	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.105	Carcinogencity:	0.183
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.016

*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
ENC001023		0.925			D0T9TJ		0.275
ENC001502		0.858			D07IPB		0.251
ENC001503		0.805			D00OAY		0.250
ENC004061		0.306			D0T5XN		0.246
ENC001801		0.281			D0K8CI		0.234
ENC000878		0.276			D06TQZ		0.231
ENC003631		0.272			D0HD9K		0.230
ENC002378		0.269			D04VEJ		0.228
ENC002514		0.267			D0H2YX		0.227
ENC003015		0.266			D0ZI4H		0.225

*Note: the compound similarity was calculated by RDKIT.