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	Aniquinazoline A
	Molecular Formula	C27H29N5O4
	IUPAC Name*	(1R,12R,14S)-12,14-dimethyl-14-[(2R,4S)-5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl]-13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-3,16-dione
	SMILES	CC(C)[C@H]1C(=O)N([C@@H](N1)[C@@]2(C[C@@H]3C(=O)N[C@](O2)(C4=NC5=CC=CC=C5C(=O)N34)C)C)C6=CC=CC=C6
	InChI	InChI=1S/C27H29N5O4/c1-15(2)20-23(35)31(16-10-6-5-7-11-16)24(29-20)26(3)14-19-21(33)30-27(4,36-26)25-28-18-13-9-8-12-17(18)22(34)32(19)25/h5-13,15,19-20,24,29H,14H2,1-4H3,(H,30,33)/t19-,20+,24-,26+,27-/m1/s1
	InChIKey	YSCMNYAXBOTDDQ-MGYYBZJHSA-N
	Synonyms	Aniquinazoline A
	CAS	NA
	PubChem CID	139583876
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azolidines Subclass: Imidazolidines Direct Parent: Phenylimidazolidines	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:	487.5	ALogp:	2.6
HBD:	2	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	103.0	Aromatic Rings:	7
Heavy Atoms:	36	QED Weighted:	0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.298	MDCK Permeability:	0.00002350
Pgp-inhibitor:	0.996	Pgp-substrate:	0.074
Human Intestinal Absorption (HIA):	0.224	20% Bioavailability (F20%):	0.546
30% Bioavailability (F30%):	0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.048	Plasma Protein Binding (PPB):	71.68%
Volume Distribution (VD):	0.915	Fu:	27.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.781
CYP2C19-inhibitor:	0.175	CYP2C19-substrate:	0.824
CYP2C9-inhibitor:	0.757	CYP2C9-substrate:	0.105
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.156
CYP3A4-inhibitor:	0.893	CYP3A4-substrate:	0.93

ADMET: Excretion

Clearance (CL):

7.127

Half-life (T1/2):

0.422

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.964
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.081	Maximum Recommended Daily Dose:	0.815
Skin Sensitization:	0.189	Carcinogencity:	0.863
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.6

*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
ENC003764		0.637			D0B1FE		0.321
ENC003666		0.583			D07VHR		0.305
ENC001948		0.528			D0J6WW		0.290
ENC002409		0.485			D0E4DW		0.289
ENC006010		0.467			D0QV5T		0.288
ENC004348		0.452			D0E3OF		0.287
ENC000977		0.438			D08FTG		0.282
ENC002127		0.437			D0V9WF		0.281
ENC003647		0.436			D09NNH		0.279
ENC004647		0.435			D07NVU		0.278

*Note: the compound similarity was calculated by RDKIT.