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	asperthrin C
	Molecular Formula	C27H31N3O6
	IUPAC Name*	3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
	SMILES	COC1C2(O)C(=[N+]([O-])c3c2ccc2c3C=CC(C)(C)O2)C(C)(C)C2CC34CCCN3C(=O)C21NC4=O
	InChI	InChI=1S/C27H31N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,20,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,20-,25+,26?,27?/m0/s1
	InChIKey	RGEKCJWSPYJSNC-IABLOUQZSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	493.56	ALogp:	2.0
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	114.2	Aromatic Rings:	8
Heavy Atoms:	36	QED Weighted:	0.459

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5	MDCK Permeability:	0.00003100
Pgp-inhibitor:	0.995	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.508	20% Bioavailability (F20%):	0.13
30% Bioavailability (F30%):	0.168

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.759	Plasma Protein Binding (PPB):	83.45%
Volume Distribution (VD):	1.28	Fu:	14.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.709
CYP2C19-inhibitor:	0.152	CYP2C19-substrate:	0.915
CYP2C9-inhibitor:	0.413	CYP2C9-substrate:	0.121
CYP2D6-inhibitor:	0.13	CYP2D6-substrate:	0.095
CYP3A4-inhibitor:	0.786	CYP3A4-substrate:	0.941

ADMET: Excretion

Clearance (CL):

1.439

Half-life (T1/2):

0.099

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.849
Drug-inuced Liver Injury (DILI):	0.895	AMES Toxicity:	0.59
Rat Oral Acute Toxicity:	0.666	Maximum Recommended Daily Dose:	0.868
Skin Sensitization:	0.033	Carcinogencity:	0.974
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.841

*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
ENC004945		1.000			D03SKD		0.215
ENC004943		0.739			D0P0HT		0.213
ENC004071		0.690			D06YFA		0.211
ENC004072		0.661			D06HBQ		0.210
ENC002052		0.622			D05AFR		0.210
ENC004946		0.621			D06XZW		0.209
ENC004942		0.619			D0N0RU		0.207
ENC002704		0.619			D02JNM		0.207
ENC004948		0.619			D03ZZK		0.206
ENC002538		0.612			D0V4WD		0.205

*Note: the compound similarity was calculated by RDKIT.