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	Lucilactaene
	Molecular Formula	C22H27NO6
	IUPAC Name*	methyl (2E,3E,5E,7E,9E)-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxo-3,4,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
	SMILES	C/C=C(\C=C(/C)\C=C\C=C\C=C(/C)\C(=O)[C@@H]1[C@@H]2[C@@](CCO2)(NC1=O)O)/C(=O)OC
	InChI	InChI=1S/C22H27NO6/c1-5-16(21(26)28-4)13-14(2)9-7-6-8-10-15(3)18(24)17-19-22(27,11-12-29-19)23-20(17)25/h5-10,13,17,19,27H,11-12H2,1-4H3,(H,23,25)/b8-6+,9-7+,14-13+,15-10+,16-5+/t17-,19-,22+/m1/s1
	InChIKey	XJKYTYUOGYTPSB-HZDMFNNQSA-N
	Synonyms	Lucilactaene; CHEMBL5072627; methyl (2E,3E,5E,7E,9E)-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxo-3,4,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
	CAS	NA
	PubChem CID	9909017
	ChEMBL ID	CHEMBL5072627

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrroles Subclass: No Rank at Level Subclass Direct Parent: Furopyrroles	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:	401.5	ALogp:	2.6
HBD:	2	HBA:	6
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	102.0	Aromatic Rings:	2
Heavy Atoms:	29	QED Weighted:	0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.82	MDCK Permeability:	0.00001960
Pgp-inhibitor:	0.996	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.392	20% Bioavailability (F20%):	0.963
30% Bioavailability (F30%):	0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.787	Plasma Protein Binding (PPB):	86.51%
Volume Distribution (VD):	2.253	Fu:	8.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.07	CYP1A2-substrate:	0.333
CYP2C19-inhibitor:	0.142	CYP2C19-substrate:	0.435
CYP2C9-inhibitor:	0.21	CYP2C9-substrate:	0.063
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.076	CYP3A4-substrate:	0.437

ADMET: Excretion

Clearance (CL):

4.046

Half-life (T1/2):

0.834

ADMET: Toxicity

hERG Blockers:	0.49	Human Hepatotoxicity (H-HT):	0.575
Drug-inuced Liver Injury (DILI):	0.503	AMES Toxicity:	0.927
Rat Oral Acute Toxicity:	0.484	Maximum Recommended Daily Dose:	0.94
Skin Sensitization:	0.951	Carcinogencity:	0.48
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.333

*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
ENC005165		1.000			D00DKK		0.278
ENC005164		1.000			D0G3PI		0.278
ENC003161		0.569			D02DGU		0.278
ENC003853		0.333			D0FG6M		0.269
ENC003854		0.333			D05QDC		0.243
ENC003585		0.314			D0S7WX		0.225
ENC003807		0.314			D0B1IP		0.221
ENC003852		0.290			D0MY8N		0.189
ENC002157		0.274			D0E9KA		0.175
ENC004533		0.256			D0V2JK		0.168

*Note: the compound similarity was calculated by RDKIT.