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	(5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione
	Molecular Formula	C24H33NO4
	IUPAC Name*	(5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione
	SMILES	C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=C3C(=O)[C@@H](NC3=O)C(C)O)O)C
	InChI	InChI=1S/C24H33NO4/c1-5-6-7-8-17-11-10-16-13-14(2)9-12-18(16)24(17,4)22(28)19-21(27)20(15(3)26)25-23(19)29/h5-8,10-11,14-18,20,26,28H,9,12-13H2,1-4H3,(H,25,29)/b6-5+,8-7+,22-19?/t14-,15?,16-,17-,18-,20+,24-/m1/s1
	InChIKey	AIFXMSDWXBFQTF-LJTITLJISA-N
	Synonyms	Altersetin
	CAS	NA
	PubChem CID	139584731
	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:	399.5	ALogp:	5.0
HBD:	3	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	86.6	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.216

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.831	MDCK Permeability:	0.00000871
Pgp-inhibitor:	0	Pgp-substrate:	0.217
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.243	Plasma Protein Binding (PPB):	96.03%
Volume Distribution (VD):	0.982	Fu:	5.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.749	CYP1A2-substrate:	0.845
CYP2C19-inhibitor:	0.55	CYP2C19-substrate:	0.278
CYP2C9-inhibitor:	0.901	CYP2C9-substrate:	0.976
CYP2D6-inhibitor:	0.924	CYP2D6-substrate:	0.881
CYP3A4-inhibitor:	0.851	CYP3A4-substrate:	0.301

ADMET: Excretion

Clearance (CL):

1.308

Half-life (T1/2):

0.484

ADMET: Toxicity

hERG Blockers:	0.05	Human Hepatotoxicity (H-HT):	0.265
Drug-inuced Liver Injury (DILI):	0.774	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.724	Maximum Recommended Daily Dose:	0.571
Skin Sensitization:	0.313	Carcinogencity:	0.375
Eye Corrosion:	0.003	Eye Irritation:	0.02
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		0.674			D04SFH		0.235
ENC004028		0.600			D0O5FY		0.233
ENC003491		0.579			D0I5DS		0.226
ENC003745		0.528			D06AEO		0.220
ENC002818		0.524			D0W2EK		0.218
ENC003689		0.515			D0P0HT		0.218
ENC003132		0.437			D0D2TN		0.216
ENC005182		0.389			D0CZ1Q		0.216
ENC005181		0.389			D08PIQ		0.216
ENC004320		0.339			D0I2SD		0.215

*Note: the compound similarity was calculated by RDKIT.