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	Verrucarin J
	Molecular Formula	C27H32O8
	IUPAC Name*	(1R,3R,8R,12E,18E,20Z,24R,25S,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
	SMILES	CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C
	InChI	InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1
	InChIKey	GXCGYHWSYNQVHU-GYDJLPFWSA-N
	Synonyms	Verrucarin J; Muconomycin B; 4643-58-7; 62UBU5Q68G; (1R,3R,8R,12E,18E,20Z,24R,25S,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione; Verrucarin A, 2',3'-didehydro-2'-deoxy-, (2'E)-; Verrucrin J; Verrucarin J, stereoisomer; VERRUCARIN J [MI]; UNII-62UBU5Q68G; SCHEMBL258631; CHEMBL507752; CHEBI:184115; HY-N10113; 2',3'-Didehydro-2'-deoxyverrucarin A; AI3-29711; CS-0255891; Q27263516
	CAS	4643-58-7
	PubChem CID	12444784
	ChEMBL ID	CHEMBL507752

*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: Trichothecenes	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:	484.5	ALogp:	2.5
HBD:	0	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	101.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.221

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.211	MDCK Permeability:	0.00001730
Pgp-inhibitor:	0.149	Pgp-substrate:	0.982
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.953
30% Bioavailability (F30%):	0.827

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.842	Plasma Protein Binding (PPB):	82.00%
Volume Distribution (VD):	1.352	Fu:	9.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.45	CYP1A2-substrate:	0.123
CYP2C19-inhibitor:	0.927	CYP2C19-substrate:	0.516
CYP2C9-inhibitor:	0.94	CYP2C9-substrate:	0.028
CYP2D6-inhibitor:	0.795	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.943	CYP3A4-substrate:	0.511

ADMET: Excretion

Clearance (CL):

2.899

Half-life (T1/2):

0.383

ADMET: Toxicity

hERG Blockers:	0.158	Human Hepatotoxicity (H-HT):	0.619
Drug-inuced Liver Injury (DILI):	0.314	AMES Toxicity:	0.815
Rat Oral Acute Toxicity:	0.47	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.953	Carcinogencity:	0.073
Eye Corrosion:	0.008	Eye Irritation:	0.227
Respiratory Toxicity:	0.419

*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
ENC003126		0.763			D0C7JF		0.231
ENC004774		0.752			D0Q4SD		0.221
ENC002696		0.746			D0G8BV		0.218
ENC003943		0.675			D0Z4ZT		0.215
ENC004775		0.672			D0V4WD		0.214
ENC004446		0.606			D0D2VS		0.214
ENC003173		0.586			D04GJN		0.212
ENC002026		0.580			D0EP0C		0.209
ENC002050		0.571			D09WYX		0.208
ENC003310		0.489			D06XHC		0.207

*Note: the compound similarity was calculated by RDKIT.