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	Aszonalenin
	Molecular Formula	C23H23N3O2
	IUPAC Name*	(2R,10S,12R)-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
	SMILES	CC(C)(C=C)[C@]12C[C@@H]3C(=O)NC4=CC=CC=C4C(=O)N3[C@H]1NC5=CC=CC=C25
	InChI	InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21-,23+/m1/s1
	InChIKey	AVLMMDWEIUEKEK-AAIMPIBUSA-N
	Synonyms	ASZONALENIN; Aszonalenine; 81797-27-5; Aszonalenine, (+)-; 0V5DQ674AU; NSC-374337; [5aR,(+)]-14abeta-(1,1-Dimethyl-2-propenyl)-5abeta,13aalpha,14,14a-tetrahydroindolo[3',2'; (5aR,13aR,14aS)-14a-(1,1-Dimethyl-2-propenyl)-5a,13a,14,14a-tetrahydroindolo(3',2':4,5)pyrrolo(2,1-C)(1,4)benzodiazepine-7,13(5H,12H)-dione; Indolo(3',2':4,5)pyrrolo(2,1-C)(1,4)benzodiazepine-7,13(5H,12H)-dione, 14a-(1,1-dimethyl-2-propenyl)-5a,13a,14,14a-tetrahydro-, (5aR,13aR,14aS)-; UNII-0V5DQ674AU; (2R,3S,11R)-aszonalenin; CHEBI:192681; (2R,3S,11R)-aszonalenin zwitterion; HY-123006; CS-0079843; INDOLO(3',2':4,5)PYRROLO(2,1-C)(1,4)BENZODIAZEPINE-7,13(5H,12H)-DIONE, 14A-(1,1-DIMETHYL-2-PROPENYL)-5A,13A,14,14A-TETRAHYDRO-, (5AR-(5A.ALPHA.,13A.BETA.,14A.ALPHA.))-; Indolo(3',2':4,5)pyrrolo(2,1-C)(1,4)benzodiazepine-7,13(5H,12H)-dione, 14a-(1,1-dimethyl-2-propenyl)-5a,13a,14,14a-tetrahydro-, (5ar-(5aalpha,13abeta,14aalpha))-
	CAS	81797-27-5
	PubChem CID	42636439
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyrroloindoles Direct Parent: Pyrroloindoles	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:	373.4	ALogp:	4.2
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	61.4	Aromatic Rings:	5
Heavy Atoms:	28	QED Weighted:	0.765

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.918	MDCK Permeability:	0.00002800
Pgp-inhibitor:	0.983	Pgp-substrate:	0.566
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.15

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.181	Plasma Protein Binding (PPB):	94.66%
Volume Distribution (VD):	0.839	Fu:	3.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.106	CYP1A2-substrate:	0.248
CYP2C19-inhibitor:	0.95	CYP2C19-substrate:	0.704
CYP2C9-inhibitor:	0.876	CYP2C9-substrate:	0.772
CYP2D6-inhibitor:	0.462	CYP2D6-substrate:	0.213
CYP3A4-inhibitor:	0.935	CYP3A4-substrate:	0.643

ADMET: Excretion

Clearance (CL):

2.328

Half-life (T1/2):

0.109

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.646
Drug-inuced Liver Injury (DILI):	0.804	AMES Toxicity:	0.056
Rat Oral Acute Toxicity:	0.88	Maximum Recommended Daily Dose:	0.695
Skin Sensitization:	0.642	Carcinogencity:	0.2
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.355

*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
ENC003246		0.701			D08FTG		0.333
ENC003221		0.701			D09LDR		0.320
ENC006112		0.588			D0P3JU		0.318
ENC002563		0.448			D0QL3P		0.317
ENC004892		0.433			D0E4DW		0.314
ENC004648		0.427			D0U7GK		0.307
ENC003110		0.420			D0E0RY		0.306
ENC001985		0.412			D0E0OG		0.302
ENC003111		0.385			D01PZD		0.300
ENC004650		0.382			D08CCE		0.299

*Note: the compound similarity was calculated by RDKIT.