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	Acetoxydehydroaustin
	Molecular Formula	C29H32O11
	IUPAC Name*	[(2R,3S)-8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl] acetate
	SMILES	CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(C[C@@H]([C@]5(C3(C4=C)C(=O)O1)C)OC(=O)C)C=CC(=O)OC6(C)C)OC(=O)C)C
	InChI	InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15?,18-,20?,24?,25-,26?,27?,28?,29?/m0/s1
	InChIKey	YQYVCCPRXKJSEE-GAPBAJQCSA-N
	Synonyms	Acetoxydehydroaustin; 154563-84-5
	CAS	NA
	PubChem CID	101660521
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Pentacarboxylic acids and Direct Parent: Pentacarboxylic acids and	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:	556.6	ALogp:	1.2
HBD:	0	HBA:	11
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	141.0	Aromatic Rings:	6
Heavy Atoms:	40	QED Weighted:	0.282

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.257	MDCK Permeability:	0.00004700
Pgp-inhibitor:	0.991	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.734	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.126	Plasma Protein Binding (PPB):	60.12%
Volume Distribution (VD):	1.508	Fu:	40.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.897
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.732
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.014
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.033
CYP3A4-inhibitor:	0.487	CYP3A4-substrate:	0.925

ADMET: Excretion

Clearance (CL):

1.54

Half-life (T1/2):

0.019

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.761
Drug-inuced Liver Injury (DILI):	0.967	AMES Toxicity:	0.951
Rat Oral Acute Toxicity:	0.957	Maximum Recommended Daily Dose:	0.211
Skin Sensitization:	0.027	Carcinogencity:	0.973
Eye Corrosion:	0.005	Eye Irritation:	0.4
Respiratory Toxicity:	0.859

*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
ENC003159		1.000			D03ZZK		0.242
ENC005316		1.000			D0H2MO		0.241
ENC006041		0.880			D0G7KJ		0.236
ENC005315		0.821			D0KR9U		0.233
ENC003776		0.767			D0OL7F		0.222
ENC004311		0.754			D09SIK		0.214
ENC003309		0.741			D08BDT		0.213
ENC006040		0.714			D09WYX		0.213
ENC004812		0.646			D06XHC		0.205
ENC004811		0.646			D01ZOG		0.201

*Note: the compound similarity was calculated by RDKIT.