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	Peniciadametizine A
	Molecular Formula	C23H26N2O7S2
	IUPAC Name*	(2R,3R,6'aR,7'R,11'aR)-7'-hydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-7,11-dihydro-6aH-pyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
	SMILES	CN1C(=O)[C@@]2(CC3=CC=C[C@H]([C@@H]3ON2C(=O)[C@@]14[C@@H](C5=C(O4)C(=C(C=C5)OC)OC)SC)O)SC
	InChI	InChI=1S/C23H26N2O7S2/c1-24-20(27)22(34-5)11-12-7-6-8-14(26)16(12)32-25(22)21(28)23(24)19(33-4)13-9-10-15(29-2)18(30-3)17(13)31-23/h6-10,14,16,19,26H,11H2,1-5H3/t14-,16-,19-,22-,23+/m1/s1
	InChIKey	UJQYDWBSIBUUKS-KSVPPNQKSA-N
	Synonyms	Peniciadametizine A
	CAS	NA
	PubChem CID	139583684
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	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:	506.6	ALogp:	1.5
HBD:	1	HBA:	9
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	148.0	Aromatic Rings:	5
Heavy Atoms:	34	QED Weighted:	0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.014	MDCK Permeability:	0.00001540
Pgp-inhibitor:	0.999	Pgp-substrate:	0.379
Human Intestinal Absorption (HIA):	0.806	20% Bioavailability (F20%):	0.76
30% Bioavailability (F30%):	0.915

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.621	Plasma Protein Binding (PPB):	93.30%
Volume Distribution (VD):	1.598	Fu:	3.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0.033	CYP1A2-substrate:	0.448
CYP2C19-inhibitor:	0.175	CYP2C19-substrate:	0.929
CYP2C9-inhibitor:	0.73	CYP2C9-substrate:	0.084
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.101
CYP3A4-inhibitor:	0.591	CYP3A4-substrate:	0.962

ADMET: Excretion

Clearance (CL):

3.798

Half-life (T1/2):

0.779

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.886
Drug-inuced Liver Injury (DILI):	0.957	AMES Toxicity:	0.471
Rat Oral Acute Toxicity:	0.991	Maximum Recommended Daily Dose:	0.919
Skin Sensitization:	0.801	Carcinogencity:	0.752
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.063

*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
ENC003546		0.684			D0L1JW		0.299
ENC003539		0.684			D04TDQ		0.297
ENC003549		0.558			D02LZB		0.252
ENC004277		0.508			D09DHY		0.252
ENC003545		0.480			D03DIG		0.246
ENC003544		0.480			D01FFA		0.244
ENC003540		0.469			D06GCK		0.244
ENC003738		0.420			D0D4HN		0.243
ENC000993		0.393			D0C1SF		0.242
ENC005509		0.385			D0F7CS		0.239

*Note: the compound similarity was calculated by RDKIT.