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 C
	Molecular Formula	C20H26N2O6S2
	IUPAC Name*	(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,12-dione
	SMILES	CS[C@@]12C[C@@H]3[C@H](C=C[C@@H]([C@H]3N1C(=O)[C@@]4(C[C@@H]5[C@H](C=C[C@@H]([C@H]5N4C2=O)O)O)SC)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/h3-6,9-16,23-26H,7-8H2,1-2H3/t9-,10-,11+,12+,13+,14+,15+,16+,19-,20-/m1/s1
	InChIKey	CVUVUDMOCUORTF-OTLVIJGASA-N
	Synonyms	Penicibrocazine C
	CAS	NA
	PubChem CID	139583112
	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:	-1.0
HBD:	4	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	172.0	Aromatic Rings:	5
Heavy Atoms:	30	QED Weighted:	0.417

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.852	MDCK Permeability:	0.00001040
Pgp-inhibitor:	0.002	Pgp-substrate:	0.066
Human Intestinal Absorption (HIA):	0.042	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.078	Plasma Protein Binding (PPB):	77.64%
Volume Distribution (VD):	0.452	Fu:	34.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.1
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.854
CYP2C9-inhibitor:	0.255	CYP2C9-substrate:	0.066
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.043
CYP3A4-inhibitor:	0.308	CYP3A4-substrate:	0.976

ADMET: Excretion

Clearance (CL):

5.674

Half-life (T1/2):

0.792

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.021
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.028
Skin Sensitization:	0.178	Carcinogencity:	0.929
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.005

*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
ENC003596		0.477			D03IKT		0.198
ENC004752		0.423			D08PIQ		0.192
ENC002661		0.414			D0V9DZ		0.192
ENC003671		0.414			D0F1EX		0.189
ENC003809		0.333			D03BLF		0.189
ENC000993		0.309			D0D1SG		0.186
ENC006009		0.287			D02FEM		0.184
ENC005509		0.287			D0WE3O		0.183
ENC003617		0.287			D00GOS		0.180
ENC003549		0.287			D03DIG		0.179

*Note: the compound similarity was calculated by RDKIT.