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	Diaporthichalasin E
	Molecular Formula	C28H37NO4
	IUPAC Name*	(1R,2R,3E,5R,6R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,6,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
	SMILES	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H]([C@@H]1O)C)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
	InChI	InChI=1S/C28H37NO4/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)23(30)14-13-17(2)25(16)31/h5-8,10-14,16-18,21-26,30-32H,4,9,15H2,1-3H3,(H,29,33)/b12-8+,14-13+/t16-,17+,18+,21-,22-,23+,24-,25+,26+,28+/m0/s1
	InChIKey	ILNCZWAAMKIBMP-RBYSCGISSA-N
	Synonyms	Diaporthichalasin E
	CAS	NA
	PubChem CID	156582432
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

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:	451.6	ALogp:	3.1
HBD:	4	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.8	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00001090
Pgp-inhibitor:	0.001	Pgp-substrate:	0.96
Human Intestinal Absorption (HIA):	0.631	20% Bioavailability (F20%):	0.761
30% Bioavailability (F30%):	0.066

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.035	Plasma Protein Binding (PPB):	77.65%
Volume Distribution (VD):	0.932	Fu:	3.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.051	CYP1A2-substrate:	0.146
CYP2C19-inhibitor:	0.048	CYP2C19-substrate:	0.793
CYP2C9-inhibitor:	0.056	CYP2C9-substrate:	0.202
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.197
CYP3A4-inhibitor:	0.753	CYP3A4-substrate:	0.237

ADMET: Excretion

Clearance (CL):

2.446

Half-life (T1/2):

0.238

ADMET: Toxicity

hERG Blockers:	0.164	Human Hepatotoxicity (H-HT):	0.652
Drug-inuced Liver Injury (DILI):	0.578	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.951	Maximum Recommended Daily Dose:	0.988
Skin Sensitization:	0.106	Carcinogencity:	0.009
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.969

*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
ENC006133		0.800			D0I0DL		0.240
ENC004120		0.760			D0D7KC		0.228
ENC004370		0.733			D0H6TP		0.227
ENC004243		0.733			D06CWH		0.226
ENC003955		0.731			D0SP3D		0.224
ENC002183		0.729			D09NNH		0.223
ENC004544		0.697			D0V3ZA		0.223
ENC004918		0.697			D0R1BD		0.222
ENC003718		0.670			D0IN7I		0.219
ENC004118		0.670			D0B6CC		0.217

*Note: the compound similarity was calculated by RDKIT.