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	Ueckerchalasin D
	Molecular Formula	C30H39NO5
	IUPAC Name*	[5-hydroxy-16-[hydroxy(phenyl)methyl]-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl]acetate
	SMILES	CC(=O)OC1C=CC(C)(O)CC(C)CC=CC2C=C(C)C(C)C3C(C(O)c4ccccc4)NC(=O)C213
	InChI	InChI=1S/C30H39NO5/c1-18-10-9-13-23-16-19(2)20(3)25-26(27(33)22-11-7-6-8-12-22)31-28(34)30(23,25)24(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-16,18,20,23-27,33,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24+,25-,26+,27-,29-,30+/m0/s1
	InChIKey	GQJTZUBHCMVKGA-IJWFZUFLSA-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: Alkaloids and derivatives Class: Cytochalasans Subclass: No Rank at Level Subclass Direct Parent: Cytochalasans	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:	493.64	ALogp:	4.3
HBD:	3	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.9	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.901	MDCK Permeability:	0.00003680
Pgp-inhibitor:	0.453	Pgp-substrate:	0.143
Human Intestinal Absorption (HIA):	0.132	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.944	Plasma Protein Binding (PPB):	92.98%
Volume Distribution (VD):	1.585	Fu:	8.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.183
CYP2C19-inhibitor:	0.39	CYP2C19-substrate:	0.689
CYP2C9-inhibitor:	0.365	CYP2C9-substrate:	0.293
CYP2D6-inhibitor:	0.088	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.911	CYP3A4-substrate:	0.577

ADMET: Excretion

Clearance (CL):

2.376

Half-life (T1/2):

0.026

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.028
Drug-inuced Liver Injury (DILI):	0.271	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.469	Maximum Recommended Daily Dose:	0.258
Skin Sensitization:	0.016	Carcinogencity:	0.026
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.928

*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
ENC001922		0.782			D05VQI		0.316
ENC004542		0.650			D0O5WP		0.280
ENC004444		0.636			D02HSB		0.272
ENC004468		0.610			D06CWH		0.269
ENC002763		0.597			D0C4RB		0.268
ENC002261		0.587			D0O5SZ		0.252
ENC003653		0.587			D0M6VK		0.252
ENC005440		0.584			D04LHJ		0.250
ENC005441		0.581			D0E9KA		0.248
ENC002762		0.579			D06VFO		0.248

*Note: the compound similarity was calculated by RDKIT.