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 F
	Molecular Formula	C22H26N2O8S2
	IUPAC Name*	(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
	SMILES	CN1C(=O)[C@@]2(C[C@@]3([C@@H](C=C[C@H]([C@@H]3ON2C(=O)[C@@]14[C@@H](C5=C(O4)C(=CC=C5)OC)SC)O)O)O)SC
	InChI	InChI=1S/C22H26N2O8S2/c1-23-18(27)21(34-4)10-20(29)14(26)9-8-12(25)16(20)32-24(21)19(28)22(23)17(33-3)11-6-5-7-13(30-2)15(11)31-22/h5-9,12,14,16-17,25-26,29H,10H2,1-4H3/t12-,14-,16+,17-,20+,21-,22+/m1/s1
	InChIKey	BBMMLEPSNGCFAM-PQJPUEHUSA-N
	Synonyms	Penicisulfuranol F; CHEMBL4097656
	CAS	NA
	PubChem CID	137660398
	ChEMBL ID	CHEMBL4097656

*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:	510.6	ALogp:	-0.1
HBD:	3	HBA:	10
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	180.0	Aromatic Rings:	5
Heavy Atoms:	34	QED Weighted:	0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.497	MDCK Permeability:	0.00000852
Pgp-inhibitor:	0.979	Pgp-substrate:	0.987
Human Intestinal Absorption (HIA):	0.939	20% Bioavailability (F20%):	0.933
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.211	Plasma Protein Binding (PPB):	86.78%
Volume Distribution (VD):	1.048	Fu:	9.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.867
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.889
CYP2C9-inhibitor:	0.184	CYP2C9-substrate:	0.089
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.499	CYP3A4-substrate:	0.95

ADMET: Excretion

Clearance (CL):

3.337

Half-life (T1/2):

0.785

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.238
Drug-inuced Liver Injury (DILI):	0.966	AMES Toxicity:	0.206
Rat Oral Acute Toxicity:	0.733	Maximum Recommended Daily Dose:	0.042
Skin Sensitization:	0.325	Carcinogencity:	0.89
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.024

*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
ENC003539		0.819			D03DIG		0.300
ENC003546		0.721			D0WE3O		0.244
ENC003545		0.571			D03SKD		0.234
ENC003595		0.558			D0R9VR		0.234
ENC003540		0.557			D01XWG		0.233
ENC003738		0.529			D0T6RC		0.228
ENC004277		0.500			D06TQZ		0.226
ENC003544		0.496			D07VLY		0.221
ENC004039		0.421			D0C9XJ		0.221
ENC003659		0.415			D0X5KF		0.219

*Note: the compound similarity was calculated by RDKIT.