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	acetoxydehdroaustin B
	Molecular Formula	C30H36O11
	IUPAC Name*	[16-acetyloxy-5-(2-formyloxypropan-2-yl)-2,9,13-trimethyl-6,15-dimethylidene-11,14-dioxo-5-prop-1-enyl-10,12,16-trioxapentacyclo[7.5.1.17,13.01,7.02,7]hexadecan-3-yl]acetate
	SMILES	C=C1C(C=CC)(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/C30H36O11/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/h11-12,14,17,20-21H,2-3,13H2,1,4-10H3/b12-11-/t17-,20-,21-,25+,26-,27+,28+,29+,30-/m1/s1
	InChIKey	SGUCLNSBSOFQCU-IGIWIHTOSA-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:	572.61	ALogp:	2.7
HBD:	0	HBA:	11
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.7	Aromatic Rings:	5
Heavy Atoms:	41	QED Weighted:	0.2

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.255	MDCK Permeability:	0.00004330
Pgp-inhibitor:	0.628	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.881	20% Bioavailability (F20%):	0.99
30% Bioavailability (F30%):	0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.112	Plasma Protein Binding (PPB):	56.10%
Volume Distribution (VD):	1.848	Fu:	45.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.929
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.867
CYP2C9-inhibitor:	0.035	CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.059
CYP3A4-inhibitor:	0.608	CYP3A4-substrate:	0.924

ADMET: Excretion

Clearance (CL):

1.46

Half-life (T1/2):

0.007

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.577
Drug-inuced Liver Injury (DILI):	0.958	AMES Toxicity:	0.968
Rat Oral Acute Toxicity:	0.979	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.012	Carcinogencity:	0.988
Eye Corrosion:	0.003	Eye Irritation:	0.049
Respiratory Toxicity:	0.71

*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
ENC004812		0.800			D0H2MO		0.238
ENC004810		0.736			D0KR9U		0.238
ENC003776		0.646			D09SIK		0.211
ENC003159		0.646			D0OL7F		0.211
ENC005316		0.646			D0G7KJ		0.204
ENC003179		0.646			D02HSB		0.199
ENC004311		0.636			D0O5WP		0.199
ENC006041		0.609			D06IGU		0.199
ENC005315		0.526			D08BDT		0.196
ENC003309		0.478			D03ZZK		0.195

*Note: the compound similarity was calculated by RDKIT.