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	Acetylaszonalenin
	Molecular Formula	C25H25N3O3
	IUPAC Name*	(2S,10S,12R)-3-acetyl-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(=O)N1[C@H]2[C@](C[C@H]3N2C(=O)C4=CC=CC=C4NC3=O)(C5=CC=CC=C51)C(C)(C)C=C
	InChI	InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1
	InChIKey	TXNJQKDZOVFCAQ-XRODADMRSA-N
	Synonyms	acetylaszonalenin; 42230-55-7; Acetylaszonalenin, (+)-; 7R0Z5D1T6F; LL-S 490B; LL-S490beta; (2S,10S,12R)-3-acetyl-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; (5aS,13aR,14aS)-5-acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-5a,13a,14,14a-tetrahydro-indolo[3',2':4,5]pyrrolo[2,1-c][1,4]benzodiazepine-7,13(5H,12H)-dione; (5aS,13aR,14aS)-5-Acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-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, 5-acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-5a,13a,14,14a-tetrahydro-, (5aS,13aR,14aS)-; LL-S-490beta; UNII-7R0Z5D1T6F; LL-S490.BETA.; LL-S-490.BETA.; (2R,3S,11R)-acetylaszonalenin; CHEBI:192682; CHEBI:192995; (2R,3S,11R)-acetylaszonalenin zwitterion; HY-119552; CS-0069743
	CAS	42230-55-7
	PubChem CID	102032591
	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:	415.5	ALogp:	3.6
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.7	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.74

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.863	MDCK Permeability:	0.00004380
Pgp-inhibitor:	0.999	Pgp-substrate:	0.193
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.339	Plasma Protein Binding (PPB):	90.10%
Volume Distribution (VD):	0.563	Fu:	11.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.109
CYP2C19-inhibitor:	0.873	CYP2C19-substrate:	0.832
CYP2C9-inhibitor:	0.773	CYP2C9-substrate:	0.849
CYP2D6-inhibitor:	0.173	CYP2D6-substrate:	0.17
CYP3A4-inhibitor:	0.877	CYP3A4-substrate:	0.934

ADMET: Excretion

Clearance (CL):

1.774

Half-life (T1/2):

0.233

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.668
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.743	Maximum Recommended Daily Dose:	0.248
Skin Sensitization:	0.858	Carcinogencity:	0.102
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.74

*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		1.000			D0QL3P		0.346
ENC002594		0.701			D0P3JU		0.321
ENC006112		0.536			D08FTG		0.311
ENC005251		0.517			D09LDR		0.300
ENC002563		0.417			D0U7GK		0.299
ENC004892		0.404			D0T0LM		0.298
ENC003110		0.393			D0E0RY		0.298
ENC001985		0.389			D04QZD		0.296
ENC004493		0.373			D0K4CQ		0.291
ENC004648		0.371			D02NEH		0.286

*Note: the compound similarity was calculated by RDKIT.