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	Penicisulfuranol B
	Molecular Formula	C21H22N2O9S2
	IUPAC Name*	(1R,5S,6R,9R,10S,12R,15R)-6,9,10-trihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.01,15.03,12.05,10.016,21]tetracosa-7,16(21),17,19-tetraene-2,24-dione
	SMILES	CN1C(=O)[C@]23C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON2C(=O)[C@@]15[C@@H](C6=C(O5)C(=C(C=C6)OC)OC)SS3)O)O)O
	InChI	InChI=1S/C21H22N2O9S2/c1-22-17(26)20-8-19(28)12(25)7-5-10(24)15(19)32-23(20)18(27)21(22)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,24-25,28H,8H2,1-3H3/t10-,12-,15+,16-,19+,20-,21+/m1/s1
	InChIKey	WHVFNXVGORSIGM-OFDQUPMBSA-N
	Synonyms	Penicisulfuranol B; CHEMBL4095250
	CAS	NA
	PubChem CID	137652642
	ChEMBL ID	CHEMBL4095250

*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:	510.5	ALogp:	-1.0
HBD:	3	HBA:	11
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	189.0	Aromatic Rings:	7
Heavy Atoms:	34	QED Weighted:	0.376

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.375	MDCK Permeability:	0.00002110
Pgp-inhibitor:	0.838	Pgp-substrate:	0.222
Human Intestinal Absorption (HIA):	0.8	20% Bioavailability (F20%):	0.676
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.213	Plasma Protein Binding (PPB):	69.74%
Volume Distribution (VD):	1.112	Fu:	38.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.839
CYP2C19-inhibitor:	0.081	CYP2C19-substrate:	0.902
CYP2C9-inhibitor:	0.419	CYP2C9-substrate:	0.198
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.102
CYP3A4-inhibitor:	0.392	CYP3A4-substrate:	0.946

ADMET: Excretion

Clearance (CL):

5.04

Half-life (T1/2):

0.62

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.251
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.523
Rat Oral Acute Toxicity:	0.935	Maximum Recommended Daily Dose:	0.288
Skin Sensitization:	0.423	Carcinogencity:	0.864
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.505

*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
ENC003540		0.929			D03DIG		0.298
ENC003544		0.880			D0L1JW		0.279
ENC003539		0.699			D04TDQ		0.270
ENC003546		0.613			D0D4HN		0.243
ENC003659		0.609			D0WE3O		0.242
ENC003549		0.571			D06GCK		0.235
ENC004277		0.545			D03SKD		0.233
ENC003738		0.525			D0R9VR		0.232
ENC003595		0.480			D0T6WT		0.232
ENC006030		0.480			D0F7CS		0.231

*Note: the compound similarity was calculated by RDKIT.