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 C
	Molecular Formula	C21H22N2O9S3
	IUPAC Name*	(1R,9R,13R,15S,16R,19R,20S)-15,16,19-trihydroxy-4,5-dimethoxy-24-methyl-2,21-dioxa-10,11,12-trithia-22,24-diazahexacyclo[11.10.2.01,9.03,8.013,22.015,20]pentacosa-3(8),4,6,17-tetraene-23,25-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)SSS3)O)O)O
	InChI	InChI=1S/C21H22N2O9S3/c1-22-17(26)20-8-19(28)12(25)7-5-10(24)15(19)32-23(20)18(27)21(22)16(33-35-34-20)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	BFNWYMWIIVLSJC-OFDQUPMBSA-N
	Synonyms	Penicisulfuranol C; CHEMBL4073777
	CAS	NA
	PubChem CID	137640950
	ChEMBL ID	CHEMBL4073777

*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:	542.6	ALogp:	-0.5
HBD:	3	HBA:	12
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	214.0	Aromatic Rings:	7
Heavy Atoms:	35	QED Weighted:	0.363

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.514	MDCK Permeability:	0.00002080
Pgp-inhibitor:	0.715	Pgp-substrate:	0.233
Human Intestinal Absorption (HIA):	0.788	20% Bioavailability (F20%):	0.719
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.141	Plasma Protein Binding (PPB):	55.05%
Volume Distribution (VD):	1.121	Fu:	41.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.604
CYP2C19-inhibitor:	0.708	CYP2C19-substrate:	0.904
CYP2C9-inhibitor:	0.933	CYP2C9-substrate:	0.22
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.095
CYP3A4-inhibitor:	0.377	CYP3A4-substrate:	0.946

ADMET: Excretion

Clearance (CL):

5.72

Half-life (T1/2):

0.473

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.156
Drug-inuced Liver Injury (DILI):	0.972	AMES Toxicity:	0.602
Rat Oral Acute Toxicity:	0.97	Maximum Recommended Daily Dose:	0.309
Skin Sensitization:	0.701	Carcinogencity:	0.688
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.774

*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		0.929			D03DIG		0.290
ENC003544		0.819			D0L1JW		0.273
ENC003539		0.681			D04TDQ		0.264
ENC003546		0.598			D0D4HN		0.238
ENC003659		0.580			D0WE3O		0.236
ENC003549		0.557			D06GCK		0.230
ENC004277		0.532			D03SKD		0.227
ENC003738		0.512			D0T6WT		0.227
ENC003595		0.469			D0R9VR		0.227
ENC004276		0.464			D0F7CS		0.226

*Note: the compound similarity was calculated by RDKIT.