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 D
	Molecular Formula	C23H27ClN2O8S2
	IUPAC Name*	(2R,3R,6'aS,7'R,10'R,10'aR,11'aR)-10'-chloro-7',10'a-dihydroxy-6,7-dimethoxy-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(=C(C=C5)OC)OC)SC)O)Cl)O)SC
	InChI	InChI=1S/C23H27ClN2O8S2/c1-25-19(28)22(36-5)10-21(30)14(24)9-7-12(27)17(21)34-26(22)20(29)23(25)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1
	InChIKey	RVQNEXGEFBVNJZ-IXFSHVHNSA-N
	Synonyms	Penicisulfuranol D; CHEMBL4095104
	CAS	NA
	PubChem CID	137654314
	ChEMBL ID	CHEMBL4095104

*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:	559.1	ALogp:	1.1
HBD:	2	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	169.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.42

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.132	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.996	Pgp-substrate:	0.734
Human Intestinal Absorption (HIA):	0.882	20% Bioavailability (F20%):	0.375
30% Bioavailability (F30%):	0.641

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.291	Plasma Protein Binding (PPB):	93.75%
Volume Distribution (VD):	1.278	Fu:	3.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.95
CYP2C19-inhibitor:	0.06	CYP2C19-substrate:	0.9
CYP2C9-inhibitor:	0.25	CYP2C9-substrate:	0.109
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.745	CYP3A4-substrate:	0.953

ADMET: Excretion

Clearance (CL):

4.052

Half-life (T1/2):

0.817

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.318
Drug-inuced Liver Injury (DILI):	0.973	AMES Toxicity:	0.313
Rat Oral Acute Toxicity:	0.908	Maximum Recommended Daily Dose:	0.062
Skin Sensitization:	0.354	Carcinogencity:	0.836
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.016

*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		0.885			D03DIG		0.288
ENC003549		0.721			D0L1JW		0.271
ENC003544		0.699			D04TDQ		0.271
ENC003595		0.684			D0D4HN		0.236
ENC003545		0.613			D09DHY		0.236
ENC003540		0.598			D02LZB		0.236
ENC004277		0.592			D0C1SF		0.235
ENC003738		0.532			D0WE3O		0.234
ENC003659		0.432			D01FFA		0.229
ENC004276		0.415			D06GCK		0.228

*Note: the compound similarity was calculated by RDKIT.