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	Penicibrocazine D
	Molecular Formula	C20H26N2O6S2
	IUPAC Name*	(1R,4R,5S,9S,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12,18-tetrone
	SMILES	CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@@]4(C[C@H]5[C@@H](N4C2=O)[C@H](CCC5=O)O)SC)[C@H](CCC3=O)O
	InChI	InChI=1S/C20H26N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-10,13-16,25-26H,3-8H2,1-2H3/t9-,10+,13-,14-,15-,16+,19+,20+/m0/s1
	InChIKey	FZVZQZDYZWKKHU-XQDXIULDSA-N
	Synonyms	Penicibrocazine D
	CAS	NA
	PubChem CID	139585885
	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:	454.6	ALogp:	-0.9
HBD:	2	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	166.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.983	MDCK Permeability:	0.00001670
Pgp-inhibitor:	0.298	Pgp-substrate:	0.744
Human Intestinal Absorption (HIA):	0.545	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.092

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	64.88%
Volume Distribution (VD):	0.456	Fu:	39.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.18
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.906
CYP2C9-inhibitor:	0.195	CYP2C9-substrate:	0.107
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.044
CYP3A4-inhibitor:	0.066	CYP3A4-substrate:	0.975

ADMET: Excretion

Clearance (CL):

7.16

Half-life (T1/2):

0.929

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.259
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.907	Maximum Recommended Daily Dose:	0.888
Skin Sensitization:	0.341	Carcinogencity:	0.714
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.002

*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
ENC002661		1.000			D0I1LH		0.232
ENC003596		0.745			D04SFH		0.230
ENC003673		0.674			D0IX6I		0.224
ENC003573		0.414			D0KR5B		0.224
ENC003617		0.402			D0X4RS		0.211
ENC003809		0.311			D00YWP		0.209
ENC000993		0.263			D0W3OS		0.207
ENC004418		0.254			D0G8BV		0.207
ENC003035		0.248			D06XMU		0.205
ENC005140		0.246			D0Z1FX		0.205

*Note: the compound similarity was calculated by RDKIT.