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 E
	Molecular Formula	C20H24N2O6S2
	IUPAC Name*	(1R,4R,5R,9R,11R,14R,15S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icos-6-ene-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](C=CC5=O)O)SC)[C@H](CCC3=O)O
	InChI	InChI=1S/C20H24N2O6S2/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/h3,5,9-10,13-16,25-26H,4,6-8H2,1-2H3/t9-,10+,13+,14-,15+,16+,19+,20+/m0/s1
	InChIKey	QOXQVMHGUNMPOZ-BHACCYINSA-N
	Synonyms	Penicibrocazine E
	CAS	NA
	PubChem CID	139583686
	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:	452.5	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:	0.611

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.021	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.45	Pgp-substrate:	0.489
Human Intestinal Absorption (HIA):	0.282	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	59.93%
Volume Distribution (VD):	0.353	Fu:	36.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.218
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.882
CYP2C9-inhibitor:	0.372	CYP2C9-substrate:	0.165
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.049
CYP3A4-inhibitor:	0.138	CYP3A4-substrate:	0.974

ADMET: Excretion

Clearance (CL):

8.547

Half-life (T1/2):

0.937

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.162
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.959	Maximum Recommended Daily Dose:	0.612
Skin Sensitization:	0.23	Carcinogencity:	0.297
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.001

*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		0.745			D0I5DS		0.220
ENC003671		0.745			D0D1SG		0.214
ENC003673		0.514			D0IL7L		0.214
ENC003573		0.477			D08PIQ		0.211
ENC003809		0.455			D0V9DZ		0.211
ENC003617		0.454			D0D2TN		0.211
ENC000993		0.309			D0CZ1Q		0.211
ENC006009		0.287			D04SFH		0.210
ENC005509		0.287			D0Y7IU		0.209
ENC003035		0.277			D04QNO		0.209

*Note: the compound similarity was calculated by RDKIT.