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 G
	Molecular Formula	C28H37NO4
	IUPAC Name*	(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-2-hydroxy-13-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-5,7,14-trimethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
	SMILES	C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)O)C(=O)N[C@H]3CC4=CC=C(C=C4)O)C)CO
	InChI	InChI=1S/C28H37NO4/c1-17-5-4-6-22-15-21(16-30)19(3)26-24(14-20-8-10-23(31)11-9-20)29-27(33)28(22,26)25(32)12-7-18(2)13-17/h4,6-12,15,17-19,22,24-26,30-32H,5,13-14,16H2,1-3H3,(H,29,33)/b6-4+,12-7+/t17-,18+,19+,22-,24-,25+,26-,28+/m0/s1
	InChIKey	SWZWFYJCZKXSQT-IBMIJBHQSA-N
	Synonyms	Diaporthichalasin G
	CAS	NA
	PubChem CID	156582434
	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:	3.8
HBD:	4	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.8	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.228	MDCK Permeability:	0.00000661
Pgp-inhibitor:	0.001	Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.411	20% Bioavailability (F20%):	0.866
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.527	Plasma Protein Binding (PPB):	91.77%
Volume Distribution (VD):	0.702	Fu:	1.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.159	CYP1A2-substrate:	0.114
CYP2C19-inhibitor:	0.56	CYP2C19-substrate:	0.575
CYP2C9-inhibitor:	0.777	CYP2C9-substrate:	0.881
CYP2D6-inhibitor:	0.325	CYP2D6-substrate:	0.857
CYP3A4-inhibitor:	0.919	CYP3A4-substrate:	0.219

ADMET: Excretion

Clearance (CL):

5.185

Half-life (T1/2):

0.524

ADMET: Toxicity

hERG Blockers:	0.177	Human Hepatotoxicity (H-HT):	0.287
Drug-inuced Liver Injury (DILI):	0.933	AMES Toxicity:	0.121
Rat Oral Acute Toxicity:	0.703	Maximum Recommended Daily Dose:	0.988
Skin Sensitization:	0.366	Carcinogencity:	0.34
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.98

*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
ENC004372		0.829			D0S2BV		0.264
ENC004119		0.743			D00LFB		0.248
ENC004118		0.619			D0I0DL		0.238
ENC006133		0.602			D04XEG		0.234
ENC003718		0.578			D0J7RK		0.232
ENC005130		0.547			D06ALD		0.224
ENC004368		0.547			D0Y2NE		0.223
ENC004120		0.546			D01TNW		0.223
ENC005442		0.504			D06ZPS		0.221
ENC004369		0.488			D0Q9ON		0.217

*Note: the compound similarity was calculated by RDKIT.