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	(2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid
	Molecular Formula	C25H35NO6
	IUPAC Name*	(2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
	SMILES	C/C=C(\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\C(=O)[C@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C
	InChI	InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1
	InChIKey	AVZATKWNGXCSDN-UPZXKQCMSA-N
	Synonyms	SCH 210971; CHEBI:68748; Q27137161; (2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-6,8-dimethyl-2-[(E)-1-methylprop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxy-methylene]-3,5-dioxo-pyrrolidin-2-yl]-2-hydroxy-2-methyl-propanoic acid; (2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid; 2-Pyrrolidinepropanoic acid, .alpha.-hydroxy-4-[hydroxy[(1S,2R,4aS,6R,8S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-6,8-dimethyl-2-[(1E)-1-methyl-1-propenyl]-1-naphthalenyl]methylene]-.alpha.-methyl-3,5-dioxo-, (.alpha.S,2R,4Z)-
	CAS	NA
	PubChem CID	54711812
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	445.5	ALogp:	4.5
HBD:	4	HBA:	6
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	124.0	Aromatic Rings:	3
Heavy Atoms:	32	QED Weighted:	0.22

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.66	MDCK Permeability:	0.00001440
Pgp-inhibitor:	0	Pgp-substrate:	0.745
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.255	Plasma Protein Binding (PPB):	97.51%
Volume Distribution (VD):	1.025	Fu:	3.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.108	CYP1A2-substrate:	0.197
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.083
CYP2C9-inhibitor:	0.476	CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.062	CYP2D6-substrate:	0.103
CYP3A4-inhibitor:	0.609	CYP3A4-substrate:	0.259

ADMET: Excretion

Clearance (CL):

1.086

Half-life (T1/2):

0.308

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.078
Drug-inuced Liver Injury (DILI):	0.974	AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.414	Maximum Recommended Daily Dose:	0.061
Skin Sensitization:	0.103	Carcinogencity:	0.087
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.854

*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
ENC003491		0.357			D0E9KA		0.246
ENC003630		0.323			D0H0ND		0.237
ENC002820		0.313			D0W2EK		0.226
ENC004028		0.306			D06WTZ		0.213
ENC003021		0.301			D0O5FY		0.213
ENC006079		0.297			D0F7NQ		0.212
ENC003745		0.295			D0Q1MS		0.207
ENC003166		0.289			D0F1EX		0.203
ENC003119		0.288			D00GOS		0.203
ENC003132		0.283			D03IKT		0.203

*Note: the compound similarity was calculated by RDKIT.