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 A
	Molecular Formula	C21H21ClN2O8S2
	IUPAC Name*	(1R,5S,6R,9R,10R,12R,15R)-9-chloro-6,10-dihydroxy-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)Cl)O
	InChI	InChI=1S/C21H21ClN2O8S2/c1-23-17(26)20-8-19(28)12(22)7-5-10(25)15(19)32-24(20)18(27)21(23)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,25,28H,8H2,1-3H3/t10-,12-,15+,16-,19+,20-,21+/m1/s1
	InChIKey	HFWZFFCNOVVKQT-OFDQUPMBSA-N
	Synonyms	Penicisulfuranol A; CHEMBL4074794
	CAS	NA
	PubChem CID	137650848
	ChEMBL ID	CHEMBL4074794

*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:	529.0	ALogp:	0.3
HBD:	2	HBA:	10
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	169.0	Aromatic Rings:	7
Heavy Atoms:	34	QED Weighted:	0.333

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.951	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.987	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.462	20% Bioavailability (F20%):	0.342
30% Bioavailability (F30%):	0.893

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.528	Plasma Protein Binding (PPB):	75.91%
Volume Distribution (VD):	1.341	Fu:	16.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.889
CYP2C19-inhibitor:	0.148	CYP2C19-substrate:	0.905
CYP2C9-inhibitor:	0.682	CYP2C9-substrate:	0.185
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.105
CYP3A4-inhibitor:	0.749	CYP3A4-substrate:	0.946

ADMET: Excretion

Clearance (CL):

6.805

Half-life (T1/2):

0.716

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.236
Drug-inuced Liver Injury (DILI):	0.986	AMES Toxicity:	0.748
Rat Oral Acute Toxicity:	0.955	Maximum Recommended Daily Dose:	0.531
Skin Sensitization:	0.582	Carcinogencity:	0.81
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.438

*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
ENC003545		0.880			D03DIG		0.298
ENC003540		0.819			D0L1JW		0.279
ENC003546		0.699			D04TDQ		0.270
ENC003539		0.613			D0D4HN		0.243
ENC003659		0.529			D0WE3O		0.242
ENC004277		0.520			D06GCK		0.235
ENC003549		0.496			D0C1SF		0.233
ENC003595		0.480			D03SKD		0.233
ENC004276		0.463			D0R9VR		0.232
ENC006030		0.457			D0T6WT		0.232

*Note: the compound similarity was calculated by RDKIT.