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	21-O-deacetyl-19, 20-epoxycytochalasin Q
	Molecular Formula	C28H35NO6
	IUPAC Name*	18-benzyl-2,6-dihydroxy-6,8,15,16-tetramethyl-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-ene-7,20-dione
	SMILES	CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(O)C2OC2C(C)(O)C1=O
	InChI	InChI=1S/C28H35NO6/c1-14-9-8-12-17-23-27(4,35-23)15(2)19-18(13-16-10-6-5-7-11-16)29-25(32)28(17,19)22(31)20-24(34-20)26(3,33)21(14)30/h5-8,10-12,14-15,17-20,22-24,31,33H,9,13H2,1-4H3,(H,29,32)/b12-8+/t14-,15-,17-,18-,19-,20-,22+,23-,24+,26-,27+,28-/m0/s1
	InChIKey	CROHHODFFQILKQ-GHDXXCIASA-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: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	481.59	ALogp:	1.8
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	111.7	Aromatic Rings:	6
Heavy Atoms:	35	QED Weighted:	0.442

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.022	MDCK Permeability:	0.00015436
Pgp-inhibitor:	0.158	Pgp-substrate:	0.169
Human Intestinal Absorption (HIA):	0.039	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.726	Plasma Protein Binding (PPB):	90.92%
Volume Distribution (VD):	2.033	Fu:	8.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.249
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.604
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.196
CYP3A4-inhibitor:	0.699	CYP3A4-substrate:	0.575

ADMET: Excretion

Clearance (CL):

16.034

Half-life (T1/2):

0.047

ADMET: Toxicity

hERG Blockers:	0.056	Human Hepatotoxicity (H-HT):	0.288
Drug-inuced Liver Injury (DILI):	0.536	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.928	Maximum Recommended Daily Dose:	0.636
Skin Sensitization:	0.032	Carcinogencity:	0.187
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.913

*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
ENC001886		0.820			D0W7RJ		0.250
ENC004310		0.720			D06CWH		0.248
ENC002202		0.672			D0SP3D		0.243
ENC005505		0.661			D0V3ZA		0.243
ENC005175		0.661			D0D4YZ		0.242
ENC003763		0.661			D0R1BD		0.240
ENC005506		0.661			D09NNH		0.236
ENC003712		0.653			D01TSI		0.236
ENC001756		0.628			D00OAY		0.232
ENC002828		0.615			D07HOF		0.231

*Note: the compound similarity was calculated by RDKIT.