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	Pyrenosetin C
	Molecular Formula	C25H33NO5
	IUPAC Name*	(2R,3R,3aS,5'R,5aR,7S,9aS,9bR)-5'-(hydroxymethyl)-1',4,7,9b-tetramethyl-3-(3-oxobut-1-enyl)spiro[3,3a,5a,6,7,8,9,9a-octahydrocyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione
	SMILES	C[C@H]1CC[C@H]2[C@H](C1)C=C([C@H]3[C@@]2(C(=O)[C@]4([C@@H]3C=CC(=O)C)C(=O)[C@H](N(C4=O)C)CO)C)C
	InChI	InChI=1S/C25H33NO5/c1-13-6-8-17-16(10-13)11-14(2)20-18(9-7-15(3)28)25(22(30)24(17,20)4)21(29)19(12-27)26(5)23(25)31/h7,9,11,13,16-20,27H,6,8,10,12H2,1-5H3/t13-,16+,17-,18+,19+,20+,24+,25-/m0/s1
	InChIKey	LQXNTMMEAPEMLM-DMLHXFJKSA-N
	Synonyms	Pyrenosetin C
	CAS	NA
	PubChem CID	156581893
	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: Diterpenoids Direct Parent: Diterpenoids	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:	427.5	ALogp:	2.7
HBD:	1	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	91.8	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.894	MDCK Permeability:	0.00002070
Pgp-inhibitor:	0.993	Pgp-substrate:	0.87
Human Intestinal Absorption (HIA):	0.294	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.931	Plasma Protein Binding (PPB):	69.31%
Volume Distribution (VD):	0.881	Fu:	28.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.331
CYP2C19-inhibitor:	0.061	CYP2C19-substrate:	0.865
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.068
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.389	CYP3A4-substrate:	0.918

ADMET: Excretion

Clearance (CL):

9.765

Half-life (T1/2):

0.4

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.07
Drug-inuced Liver Injury (DILI):	0.477	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.356	Maximum Recommended Daily Dose:	0.876
Skin Sensitization:	0.73	Carcinogencity:	0.927
Eye Corrosion:	0.024	Eye Irritation:	0.011
Respiratory Toxicity:	0.972

*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
ENC005775		1.000			D0E9KA		0.279
ENC005774		0.804			D04SFH		0.269
ENC004321		0.804			D0I5DS		0.258
ENC004320		0.804			D06AEO		0.252
ENC004339		0.536			D0W2EK		0.246
ENC003818		0.527			D0D2TN		0.238
ENC005181		0.491			D04GJN		0.238
ENC005182		0.491			D0I2SD		0.238
ENC002818		0.477			D0X4RS		0.237
ENC003817		0.448			D0V2JK		0.236

*Note: the compound similarity was calculated by RDKIT.