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	avertoxin B
	Molecular Formula	C28H36O9
	IUPAC Name*	methyl4-[2-[6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
	SMILES	CCC1OC2OC(C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C(=O)OC)c3C)C(O)C2(C)C1(C)O
	InChI	InChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20-,22-,24+,26+,27+,28+/m1/s1
	InChIKey	SVAOKUCSYGOWSM-KJQUAOOJSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furofurans Subclass: No Rank at Level Subclass Direct Parent: Furofurans	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:	516.59	ALogp:	3.2
HBD:	2	HBA:	9
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	124.7	Aromatic Rings:	3
Heavy Atoms:	37	QED Weighted:	0.285

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.827	MDCK Permeability:	0.00001450
Pgp-inhibitor:	0.994	Pgp-substrate:	0.731
Human Intestinal Absorption (HIA):	0.1	20% Bioavailability (F20%):	0.634
30% Bioavailability (F30%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.749	Plasma Protein Binding (PPB):	85.28%
Volume Distribution (VD):	1.331	Fu:	13.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.212
CYP2C19-inhibitor:	0.041	CYP2C19-substrate:	0.608
CYP2C9-inhibitor:	0.06	CYP2C9-substrate:	0.05
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.302
CYP3A4-inhibitor:	0.499	CYP3A4-substrate:	0.706

ADMET: Excretion

Clearance (CL):

9.79

Half-life (T1/2):

0.49

ADMET: Toxicity

hERG Blockers:	0.622	Human Hepatotoxicity (H-HT):	0.882
Drug-inuced Liver Injury (DILI):	0.4	AMES Toxicity:	0.355
Rat Oral Acute Toxicity:	0.755	Maximum Recommended Daily Dose:	0.964
Skin Sensitization:	0.425	Carcinogencity:	0.952
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.905

*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
ENC005399		0.848			D0FG6M		0.255
ENC001850		0.760			D0B1IP		0.239
ENC003443		0.569			D0E9KA		0.236
ENC005401		0.511			D05QDC		0.231
ENC005764		0.452			D0Q0PR		0.229
ENC005994		0.433			D0H2MO		0.202
ENC003144		0.433			D0L5FY		0.195
ENC005765		0.419			D06BLQ		0.191
ENC003161		0.264			D0S7WX		0.188
ENC002117		0.264			D02YIZ		0.188

*Note: the compound similarity was calculated by RDKIT.