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	1,2-dehydro-acetoxydehydroaustin B
	Molecular Formula	C30H38O11
	IUPAC Name*	[16-acetyloxy-5-(2-formyloxypropan-2-yl)-2,9,13-trimethyl-6,15-dimethylidene-11,14-dioxo-5-propyl-10,12,16-trioxapentacyclo[7.5.1.17,13.01,7.02,7]hexadecan-3-yl]acetate
	SMILES	C=C1C(CCC)(C(C)(C)OC=O)CC(OC(C)=O)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O
	InChI	InChI=1S/C30H38O11/c1-11-12-27(24(7,8)36-14-31)13-20(38-18(5)32)26(10)28-15(2)25(9)21(39-19(6)33)29(26,16(27)3)41-30(28,23(35)40-25)17(4)37-22(28)34/h14,17,20-21H,2-3,11-13H2,1,4-10H3/t17-,20-,21-,25+,26-,27+,28+,29+,30-/m1/s1
	InChIKey	IMSKWYBJYXVIMI-JNDRRABBSA-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: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Terpene lactones	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:	574.62	ALogp:	2.9
HBD:	0	HBA:	11
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.7	Aromatic Rings:	5
Heavy Atoms:	41	QED Weighted:	0.19

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.238	MDCK Permeability:	0.00004110
Pgp-inhibitor:	0.895	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.804	20% Bioavailability (F20%):	0.965
30% Bioavailability (F30%):	0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.157	Plasma Protein Binding (PPB):	64.63%
Volume Distribution (VD):	1.675	Fu:	41.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.944
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.901
CYP2C9-inhibitor:	0.044	CYP2C9-substrate:	0.031
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.072
CYP3A4-inhibitor:	0.535	CYP3A4-substrate:	0.924

ADMET: Excretion

Clearance (CL):

1.763

Half-life (T1/2):

0.006

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.455
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.957
Rat Oral Acute Toxicity:	0.98	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.011	Carcinogencity:	0.985
Eye Corrosion:	0.003	Eye Irritation:	0.047
Respiratory Toxicity:	0.615

*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
ENC004810		0.882			D0H2MO		0.253
ENC004811		0.800			D0KR9U		0.238
ENC005316		0.646			D0OL7F		0.219
ENC003159		0.646			D09SIK		0.219
ENC003179		0.646			D0G7KJ		0.211
ENC003776		0.646			D0L2UN		0.210
ENC004311		0.636			D08BDT		0.204
ENC006041		0.597			D03ZZK		0.202
ENC005315		0.526			D02HSB		0.199
ENC003309		0.478			D0O5WP		0.199

*Note: the compound similarity was calculated by RDKIT.