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	Nocardamine
	Molecular Formula	C27H48N6O9
	IUPAC Name*	1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
	SMILES	C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O
	InChI	InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)
	InChIKey	NHKCCADZVLTPPO-UHFFFAOYSA-N
	Synonyms	Nocardamine; desferrioxamine E; Nocardamin; 26605-16-3; Deferrioxamine E; 1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone; 1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone; 1,6,12,17,23,28-Hexaazacyclotritriacontane-2,5,13,16,24,27-hexone, 1,12,23-trihydroxy-; MLS000876815; CHEBI:50437; SMR000440583; Q645668975; 1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexaone; UNII-Q645668975; PROFERRIOXAMINE E; NOCARDAMIN [MI]; DEFERRIFERRIOXAMINE E; MLS003559977; CHEMBL505734; cid_161532; MEGxm0_000122; SCHEMBL3725976; ACon0_001491; ACon1_001281; BDBM47827; DTXSID00181161; HMS2268B17; HB3998; ZINC17545546; BS-1596; NCGC00180673-01; J-016496; Q27122069; Nocardamine; Norcardamin; Deferrioxamine E; Desferri-ferrioxamin-E; Proferrioxamine-E; 1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-triquinone; 1,12,23-tris(oxidanyl)-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
	CAS	26605-16-3
	PubChem CID	161532
	ChEMBL ID	CHEMBL505734

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolactams Subclass: No Rank at Level Subclass Direct Parent: Macrolactams	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:	600.7	ALogp:	-2.2
HBD:	6	HBA:	9
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	209.0	Aromatic Rings:	1
Heavy Atoms:	42	QED Weighted:	0.221

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.478	MDCK Permeability:	0.00003020
Pgp-inhibitor:	0	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	1	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031	Plasma Protein Binding (PPB):	21.48%
Volume Distribution (VD):	1.416	Fu:	66.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.056
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.028
CYP2C9-inhibitor:	0.073	CYP2C9-substrate:	0.968
CYP2D6-inhibitor:	0.047	CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.045	CYP3A4-substrate:	0.002

ADMET: Excretion

Clearance (CL):

9.062

Half-life (T1/2):

0.113

ADMET: Toxicity

hERG Blockers:	0.106	Human Hepatotoxicity (H-HT):	0.325
Drug-inuced Liver Injury (DILI):	0.024	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.744	Maximum Recommended Daily Dose:	0.166
Skin Sensitization:	0.168	Carcinogencity:	0.001
Eye Corrosion:	0.003	Eye Irritation:	0.038
Respiratory Toxicity:	0.001

*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
ENC002169		0.841			D0L5RW		0.197
ENC001146		0.221			D04APR		0.193
ENC001017		0.219			D0F9GE		0.188
ENC001147		0.212			D00SBN		0.180
ENC000840		0.197			D0S5NG		0.175
ENC004418		0.195			D07HOB		0.171
ENC005563		0.195			D0F3IP		0.169
ENC001527		0.193			D0Z8HG		0.162
ENC000893		0.191			D09GFL		0.159
ENC005007		0.191			D07XVN		0.158

*Note: the compound similarity was calculated by RDKIT.