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	Neopestalotin C
	Molecular Formula	C23H33NO5
	IUPAC Name*	(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
	SMILES	C/C=C/[C@@H]1C(=C[C@@H]2C[C@](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)[C@@H](C)O)/O)(C)O)C
	InChI	InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1
	InChIKey	SNXAKSRHGXBEES-OAEATYJWSA-N
	Synonyms	Neopestalotin C
	CAS	NA
	PubChem CID	139586299
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrrolidines Subclass: Pyrrolidones Direct Parent: Pyrrolidine-3-ones	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:	403.5	ALogp:	2.5
HBD:	4	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.25

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.228	MDCK Permeability:	0.00000585
Pgp-inhibitor:	0.002	Pgp-substrate:	0.974
Human Intestinal Absorption (HIA):	0.088	20% Bioavailability (F20%):	0.875
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.027	Plasma Protein Binding (PPB):	94.35%
Volume Distribution (VD):	1.376	Fu:	4.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.241	CYP1A2-substrate:	0.756
CYP2C19-inhibitor:	0.195	CYP2C19-substrate:	0.252
CYP2C9-inhibitor:	0.537	CYP2C9-substrate:	0.809
CYP2D6-inhibitor:	0.579	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.724	CYP3A4-substrate:	0.352

ADMET: Excretion

Clearance (CL):

2.745

Half-life (T1/2):

0.616

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.71
Drug-inuced Liver Injury (DILI):	0.923	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.463	Maximum Recommended Daily Dose:	0.313
Skin Sensitization:	0.1	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.941

*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
ENC003021		0.747			D04GJN		0.261
ENC003745		0.663			D0P0HT		0.252
ENC003713		0.583			D0E9KA		0.252
ENC003630		0.515			D08PIQ		0.250
ENC002818		0.450			D0W2EK		0.248
ENC005181		0.409			D04ATM		0.248
ENC005182		0.409			D0G8BV		0.248
ENC003602		0.388			D0D1SG		0.244
ENC004028		0.364			D06AEO		0.244
ENC003491		0.358			D0KR5B		0.244

*Note: the compound similarity was calculated by RDKIT.